2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

C74H89F2N17O16 — CID 166611956

IUPAC2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-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)CCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H89F2N17O16/c1-39-65(99)87-57(28-43-34-81-52-19-13-45(75)30-50(43)52)68(102)88-58(29-44-35-82-53-20-14-46(76)31-51(44)53)69(103)90-60(33-63(96)97)71(105)89-59(32-47-36-79-38-83-47)70(104)91-61(27-42-9-15-48(108-4)16-10-42)72(106)93-25-7-22-74(93,3)73(107)92-56(64(78)98)26-41-11-17-49(18-12-41)109-37-62(95)80-24-21-55(85-40(2)94)67(101)86-54(66(100)84-39)8-5-6-23-77/h9-20,30-31,34-36,38-39,54-61,81-82H,5-8,21-29,32-33,37,77H2,1-4H3,(H2,78,98)(H,79,83)(H,80,95)(H,84,100)(H,85,94)(H,86,101)(H,87,99)(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,96,97)/t39-,54+,55+,56+,57+,58+,59+,60+,61+,74+/m1/s1
InChIKeyMYGQCSYJOCJPFB-AJHZMTQMSA-N
MW1510.62 g/mol
LogP-0.06
Rot. Bonds17

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (PubChem CID 166611956) has the molecular formula C74H89F2N17O16 and a molecular weight of 1510.62 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid
PubChem CID166611956
Molecular FormulaC74H89F2N17O16
Molecular Weight1510.62 g/mol
Exact Mass1509.66
IUPAC Name2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-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)CCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H89F2N17O16/c1-39-65(99)87-57(28-43-34-81-52-19-13-45(75)30-50(43)52)68(102)88-58(29-44-35-82-53-20-14-46(76)31-51(44)53)69(103)90-60(33-63(96)97)71(105)89-59(32-47-36-79-38-83-47)70(104)91-61(27-42-9-15-48(108-4)16-10-42)72(106)93-25-7-22-74(93,3)73(107)92-56(64(78)98)26-41-11-17-49(18-12-41)109-37-62(95)80-24-21-55(85-40(2)94)67(101)86-54(66(100)84-39)8-5-6-23-77/h9-20,30-31,34-36,38-39,54-61,81-82H,5-8,21-29,32-33,37,77H2,1-4H3,(H2,78,98)(H,79,83)(H,80,95)(H,84,100)(H,85,94)(H,86,101)(H,87,99)(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,96,97)/t39-,54+,55+,56+,57+,58+,59+,60+,61+,74+/m1/s1
InChIKeyMYGQCSYJOCJPFB-AJHZMTQMSA-N
XLogP-0.06
TPSA496.44 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.62
LogP ≤ 5-0.06
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid (CID 166611956) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-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)CCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
The InChIKey is MYGQCSYJOCJPFB-AJHZMTQMSA-N. The full InChI is InChI=1S/C74H89F2N17O16/c1-39-65(99)87-57(28-43-34-81-52-19-13-45(75)30-50(43)52)68(102)88-58(29-44-35-82-53-20-14-46(76)31-51(44)53)69(103)90-60(33-63(96)97)71(105)89-59(32-47-36-79-38-83-47)70(104)91-61(27-42-9-15-48(108-4)16-10-42)72(106)93-25-7-22-74(93,3)73(107)92-56(64(78)98)26-41-11-17-49(18-12-41)109-37-62(95)80-24-21-55(85-40(2)94)67(101)86-54(66(100)84-39)8-5-6-23-77/h9-20,30-31,34-36,38-39,54-61,81-82H,5-8,21-29,32-33,37,77H2,1-4H3,(H2,78,98)(H,79,83)(H,80,95)(H,84,100)(H,85,94)(H,86,101)(H,87,99)(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,96,97)/t39-,54+,55+,56+,57+,58+,59+,60+,61+,74+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid has a molecular weight of 1510.62 g/mol, XLogP of -0.06, 17 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,37-decaoxo-39-oxa-4,10,13,16,19,22,25,28,31,36-decazatricyclo[38.2.2.06,10]tetratetraconta-1(43),40(44),41-trien-18-yl]acetic acid is sourced from PubChem (CID 166611956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).