2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid

C73H86F2N16O15 — CID 166611949

IUPAC2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]cn3)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](NC(C)=O)CCCCNC(=O)Cc3ccc(cc3)CNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H86F2N16O15/c1-39-65(98)85-56(28-44-35-79-52-19-15-46(74)30-50(44)52)67(100)86-57(29-45-36-80-53-20-16-47(75)31-51(45)53)68(101)88-59(33-63(95)96)70(103)87-58(32-48-37-77-38-82-48)69(102)89-60(26-41-13-17-49(106-4)18-14-41)71(104)91-25-7-23-73(91,3)72(105)90-54(64(76)97)21-22-61(93)81-34-43-11-9-42(10-12-43)27-62(94)78-24-6-5-8-55(66(99)83-39)84-40(2)92/h9-20,30-31,35-39,54-60,79-80H,5-8,21-29,32-34H2,1-4H3,(H2,76,97)(H,77,82)(H,78,94)(H,81,93)(H,83,99)(H,84,92)(H,85,98)(H,86,100)(H,87,103)(H,88,101)(H,89,102)(H,90,105)(H,95,96)/t39-,54+,55-,56+,57+,58+,59+,60+,73+/m1/s1
InChIKeyZDFSJIHCRYLAMT-SXNLZTMFSA-N
MW1465.58 g/mol
LogP1.13
Rot. Bonds13

About 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid

2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid (PubChem CID 166611949) has the molecular formula C73H86F2N16O15 and a molecular weight of 1465.58 g/mol. Its IUPAC name is 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid
PubChem CID166611949
Molecular FormulaC73H86F2N16O15
Molecular Weight1465.58 g/mol
Exact Mass1464.64
IUPAC Name2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]cn3)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](NC(C)=O)CCCCNC(=O)Cc3ccc(cc3)CNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H86F2N16O15/c1-39-65(98)85-56(28-44-35-79-52-19-15-46(74)30-50(44)52)67(100)86-57(29-45-36-80-53-20-16-47(75)31-51(45)53)68(101)88-59(33-63(95)96)70(103)87-58(32-48-37-77-38-82-48)69(102)89-60(26-41-13-17-49(106-4)18-14-41)71(104)91-25-7-23-73(91,3)72(105)90-54(64(76)97)21-22-61(93)81-34-43-11-9-42(10-12-43)27-62(94)78-24-6-5-8-55(66(99)83-39)84-40(2)92/h9-20,30-31,35-39,54-60,79-80H,5-8,21-29,32-34H2,1-4H3,(H2,76,97)(H,77,82)(H,78,94)(H,81,93)(H,83,99)(H,84,92)(H,85,98)(H,86,100)(H,87,103)(H,88,101)(H,89,102)(H,90,105)(H,95,96)/t39-,54+,55-,56+,57+,58+,59+,60+,73+/m1/s1
InChIKeyZDFSJIHCRYLAMT-SXNLZTMFSA-N
XLogP1.13
TPSA461.19 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.58
LogP ≤ 51.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid?
The IUPAC name of 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid (CID 166611949) is 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid.
What is the SMILES notation for 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid?
The canonical SMILES for 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]cn3)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](NC(C)=O)CCCCNC(=O)Cc3ccc(cc3)CNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid?
The InChIKey is ZDFSJIHCRYLAMT-SXNLZTMFSA-N. The full InChI is InChI=1S/C73H86F2N16O15/c1-39-65(98)85-56(28-44-35-79-52-19-15-46(74)30-50(44)52)67(100)86-57(29-45-36-80-53-20-16-47(75)31-51(45)53)68(101)88-59(33-63(95)96)70(103)87-58(32-48-37-77-38-82-48)69(102)89-60(26-41-13-17-49(106-4)18-14-41)71(104)91-25-7-23-73(91,3)72(105)90-54(64(76)97)21-22-61(93)81-34-43-11-9-42(10-12-43)27-62(94)78-24-6-5-8-55(66(99)83-39)84-40(2)92/h9-20,30-31,35-39,54-60,79-80H,5-8,21-29,32-34H2,1-4H3,(H2,76,97)(H,77,82)(H,78,94)(H,81,93)(H,83,99)(H,84,92)(H,85,98)(H,86,100)(H,87,103)(H,88,101)(H,89,102)(H,90,105)(H,95,96)/t39-,54+,55-,56+,57+,58+,59+,60+,73+/m1/s1.
What are the key properties of 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid?
2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid has a molecular weight of 1465.58 g/mol, XLogP of 1.13, 13 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,10S,16S,19S,22S,25S,28S,31R,34R)-34-acetamido-7-carbamoyl-25,28-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-(1H-imidazol-4-ylmethyl)-16-[(4-methoxyphenyl)methyl]-10,31-dimethyl-4,9,15,18,21,24,27,30,33,40-decaoxo-3,8,14,17,20,23,26,29,32,39-decazatricyclo[40.2.2.010,14]hexatetraconta-1(45),42(46),43-trien-22-yl]acetic acid is sourced from PubChem (CID 166611949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).