(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid

C121H180FN13O30S2 — CID 159216316

IUPAC(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1cccc(C[C@@H]2CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1)C(=O)O
InChIInChI=1S/C121H180FN13O30S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-110(141)130-102(119(151)152)37-35-97(136)27-21-45-154-47-49-156-51-53-158-55-57-160-59-61-162-63-65-164-67-68-165-66-64-163-62-60-161-58-56-159-54-52-157-50-48-155-46-39-109(140)127-81-89-24-19-23-88(70-89)72-93-76-107(138)86(2)128-116(148)101(28-17-18-42-123)129-111(142)40-69-166-83-91-25-20-26-92(71-91)84-167-85-106(113(124)145)134-120(153)121(3)41-22-44-135(121)118(150)105(74-87-30-33-98(137)34-31-87)133-115(147)94(73-90-38-43-125-80-90)77-108(139)103(79-112(143)144)131-117(149)104(132-114(93)146)75-95-82-126-100-36-32-96(122)78-99(95)100/h19-20,23-26,30-34,36,43,70-71,78,80,82,86,93-94,101-106,126,137H,4-18,21-22,27-29,35,37-42,44-69,72-77,79,81,83-85,123H2,1-3H3,(H2,124,145)(H,127,140)(H,128,148)(H,129,142)(H,130,141)(H,131,149)(H,132,146)(H,133,147)(H,134,153)(H,143,144)(H,151,152)/t86-,93-,94-,101+,102+,103+,104+,105+,106+,121+/m1/s1
InChIKeyKRCRRXUYYPYVFW-PORZIMNNSA-N
MW2379.96 g/mol
LogP10.29
Rot. Bonds76

About (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid (PubChem CID 159216316) has the molecular formula C121H180FN13O30S2 and a molecular weight of 2379.96 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid
PubChem CID159216316
Molecular FormulaC121H180FN13O30S2
Molecular Weight2379.96 g/mol
Exact Mass2378.24
IUPAC Name(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1cccc(C[C@@H]2CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1)C(=O)O
InChIInChI=1S/C121H180FN13O30S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-110(141)130-102(119(151)152)37-35-97(136)27-21-45-154-47-49-156-51-53-158-55-57-160-59-61-162-63-65-164-67-68-165-66-64-163-62-60-161-58-56-159-54-52-157-50-48-155-46-39-109(140)127-81-89-24-19-23-88(70-89)72-93-76-107(138)86(2)128-116(148)101(28-17-18-42-123)129-111(142)40-69-166-83-91-25-20-26-92(71-91)84-167-85-106(113(124)145)134-120(153)121(3)41-22-44-135(121)118(150)105(74-87-30-33-98(137)34-31-87)133-115(147)94(73-90-38-43-125-80-90)77-108(139)103(79-112(143)144)131-117(149)104(132-114(93)146)75-95-82-126-100-36-32-96(122)78-99(95)100/h19-20,23-26,30-34,36,43,70-71,78,80,82,86,93-94,101-106,126,137H,4-18,21-22,27-29,35,37-42,44-69,72-77,79,81,83-85,123H2,1-3H3,(H2,124,145)(H,127,140)(H,128,148)(H,129,142)(H,130,141)(H,131,149)(H,132,146)(H,133,147)(H,134,153)(H,143,144)(H,151,152)/t86-,93-,94-,101+,102+,103+,104+,105+,106+,121+/m1/s1
InChIKeyKRCRRXUYYPYVFW-PORZIMNNSA-N
XLogP10.29
TPSA607.17 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds76
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.96
LogP ≤ 510.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid with MolForge

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Related Compounds

(2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 166612036
(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 166612035
2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
CID 157441157
(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 167256791
(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 166498659
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 172636732
(2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
CID 166611865
2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid
CID 158588412
2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
CID 174104667
18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 162295156
(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
CID 166611798
2-[(5R,8S,14S,17S,20S,23S,26S,32R)-32-(3-aminopropyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
CID 166740047

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid?
The IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid (CID 159216316) is (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid.
What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid?
The canonical SMILES for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1cccc(C[C@@H]2CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1)C(=O)O.
What is the InChIKey of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid?
The InChIKey is KRCRRXUYYPYVFW-PORZIMNNSA-N. The full InChI is InChI=1S/C121H180FN13O30S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-110(141)130-102(119(151)152)37-35-97(136)27-21-45-154-47-49-156-51-53-158-55-57-160-59-61-162-63-65-164-67-68-165-66-64-163-62-60-161-58-56-159-54-52-157-50-48-155-46-39-109(140)127-81-89-24-19-23-88(70-89)72-93-76-107(138)86(2)128-116(148)101(28-17-18-42-123)129-111(142)40-69-166-83-91-25-20-26-92(71-91)84-167-85-106(113(124)145)134-120(153)121(3)41-22-44-135(121)118(150)105(74-87-30-33-98(137)34-31-87)133-115(147)94(73-90-38-43-125-80-90)77-108(139)103(79-112(143)144)131-117(149)104(132-114(93)146)75-95-82-126-100-36-32-96(122)78-99(95)100/h19-20,23-26,30-34,36,43,70-71,78,80,82,86,93-94,101-106,126,137H,4-18,21-22,27-29,35,37-42,44-69,72-77,79,81,83-85,123H2,1-3H3,(H2,124,145)(H,127,140)(H,128,148)(H,129,142)(H,130,141)(H,131,149)(H,132,146)(H,133,147)(H,134,153)(H,143,144)(H,151,152)/t86-,93-,94-,101+,102+,103+,104+,105+,106+,121+/m1/s1.
What are the key properties of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid?
(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid has a molecular weight of 2379.96 g/mol, XLogP of 10.29, 76 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-[[(5R,8S,14S,17R,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-26-yl]methyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(hexadecanoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 159216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).