2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid

C75H89F2N19O14 — CID 166611909

IUPAC2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C75H89F2N19O14/c1-40-66(101)87-59(29-44-35-81-54-22-16-46(76)31-52(44)54)69(104)88-60(30-45-36-82-55-23-17-47(77)32-53(45)55)70(105)90-62(34-64(98)99)72(107)89-61(33-49-37-80-39-83-49)71(106)91-63(28-43-14-20-51(110-4)21-15-43)73(108)95-26-8-24-75(95,3)74(109)92-58(65(79)100)27-42-12-18-50(19-13-42)96-38-48(93-94-96)9-7-11-56(85-41(2)97)68(103)86-57(67(102)84-40)10-5-6-25-78/h12-23,31-32,35-40,56-63,81-82H,5-11,24-30,33-34,78H2,1-4H3,(H2,79,100)(H,80,83)(H,84,102)(H,85,97)(H,86,103)(H,87,101)(H,88,104)(H,89,107)(H,90,105)(H,91,106)(H,92,109)(H,98,99)/t40-,56+,57+,58+,59+,60+,61+,62+,63+,75+/m1/s1
InChIKeyCHAVDUGPVYVLOI-YSHTWWFNSA-N
MW1518.65 g/mol
LogP0.96
Rot. Bonds17

About 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid

2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid (PubChem CID 166611909) has the molecular formula C75H89F2N19O14 and a molecular weight of 1518.65 g/mol. Its IUPAC name is 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid
PubChem CID166611909
Molecular FormulaC75H89F2N19O14
Molecular Weight1518.65 g/mol
Exact Mass1517.68
IUPAC Name2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C75H89F2N19O14/c1-40-66(101)87-59(29-44-35-81-54-22-16-46(76)31-52(44)54)69(104)88-60(30-45-36-82-55-23-17-47(77)32-53(45)55)70(105)90-62(34-64(98)99)72(107)89-61(33-49-37-80-39-83-49)71(106)91-63(28-43-14-20-51(110-4)21-15-43)73(108)95-26-8-24-75(95,3)74(109)92-58(65(79)100)27-42-12-18-50(19-13-42)96-38-48(93-94-96)9-7-11-56(85-41(2)97)68(103)86-57(67(102)84-40)10-5-6-25-78/h12-23,31-32,35-40,56-63,81-82H,5-11,24-30,33-34,78H2,1-4H3,(H2,79,100)(H,80,83)(H,84,102)(H,85,97)(H,86,103)(H,87,101)(H,88,104)(H,89,107)(H,90,105)(H,91,106)(H,92,109)(H,98,99)/t40-,56+,57+,58+,59+,60+,61+,62+,63+,75+/m1/s1
InChIKeyCHAVDUGPVYVLOI-YSHTWWFNSA-N
XLogP0.96
TPSA488.82 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.65
LogP ≤ 50.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid?
The IUPAC name of 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid (CID 166611909) is 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid.
What is the SMILES notation for 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid?
The canonical SMILES for 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid?
The InChIKey is CHAVDUGPVYVLOI-YSHTWWFNSA-N. The full InChI is InChI=1S/C75H89F2N19O14/c1-40-66(101)87-59(29-44-35-81-54-22-16-46(76)31-52(44)54)69(104)88-60(30-45-36-82-55-23-17-47(77)32-53(45)55)70(105)90-62(34-64(98)99)72(107)89-61(33-49-37-80-39-83-49)71(106)91-63(28-43-14-20-51(110-4)21-15-43)73(108)95-26-8-24-75(95,3)74(109)92-58(65(79)100)27-42-12-18-50(19-13-42)96-38-48(93-94-96)9-7-11-56(85-41(2)97)68(103)86-57(67(102)84-40)10-5-6-25-78/h12-23,31-32,35-40,56-63,81-82H,5-11,24-30,33-34,78H2,1-4H3,(H2,79,100)(H,80,83)(H,84,102)(H,85,97)(H,86,103)(H,87,101)(H,88,104)(H,89,107)(H,90,105)(H,91,106)(H,92,109)(H,98,99)/t40-,56+,57+,58+,59+,60+,61+,62+,63+,75+/m1/s1.
What are the key properties of 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid?
2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid has a molecular weight of 1518.65 g/mol, XLogP of 0.96, 17 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,12S,15R,18S,21S,24S,27S,30S,36S,39S)-9-acetamido-12-(4-aminobutyl)-39-carbamoyl-18,21-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-(1H-imidazol-5-ylmethyl)-30-[(4-methoxyphenyl)methyl]-15,36-dimethyl-10,13,16,19,22,25,28,31,37-nonaoxo-2,3,4,11,14,17,20,23,26,29,32,38-dodecazatetracyclo[39.2.2.12,5.032,36]hexatetraconta-1(44),3,5(46),41(45),42-pentaen-24-yl]acetic acid is sourced from PubChem (CID 166611909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).