(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

C74H92Cl2N18O14 — CID 73347086

IUPAC(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIInChI=1S/C74H92Cl2N18O14/c1-40(2)31-53-67(102)88-52-26-29-81-64(99)54(33-42-15-20-48(75)21-16-42)85-61(96)25-24-51(66(101)86-50(65(100)89-53)12-7-28-82-74(78)79)87-71(106)58(37-62(97)83-39-59(63(77)98)93-72(107)60-13-8-30-94(60)73(52)108)92-70(105)57(36-45-9-6-27-80-38-45)91-69(104)56(34-43-17-22-49(76)23-18-43)90-68(103)55(84-41(3)95)35-44-14-19-46-10-4-5-11-47(46)32-44/h4-6,9-11,14-23,27,32,38,40,50-60H,7-8,12-13,24-26,28-31,33-37,39H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyBWIRLTFDQRYWIY-XPXMVXLFSA-N
MW1528.57 g/mol
LogP-0.92
Rot. Bonds22

About (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (PubChem CID 73347086) has the molecular formula C74H92Cl2N18O14 and a molecular weight of 1528.57 g/mol. Its IUPAC name is (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.

Molecular Properties

Compound Name(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
PubChem CID73347086
Molecular FormulaC74H92Cl2N18O14
Molecular Weight1528.57 g/mol
Exact Mass1526.64
IUPAC Name(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIInChI=1S/C74H92Cl2N18O14/c1-40(2)31-53-67(102)88-52-26-29-81-64(99)54(33-42-15-20-48(75)21-16-42)85-61(96)25-24-51(66(101)86-50(65(100)89-53)12-7-28-82-74(78)79)87-71(106)58(37-62(97)83-39-59(63(77)98)93-72(107)60-13-8-30-94(60)73(52)108)92-70(105)57(36-45-9-6-27-80-38-45)91-69(104)56(34-43-17-22-49(76)23-18-43)90-68(103)55(84-41(3)95)35-44-14-19-46-10-4-5-11-47(46)32-44/h4-6,9-11,14-23,27,32,38,40,50-60H,7-8,12-13,24-26,28-31,33-37,39H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyBWIRLTFDQRYWIY-XPXMVXLFSA-N
XLogP-0.92
TPSA489.89 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.57
LogP ≤ 5-0.92
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The IUPAC name of (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (CID 73347086) is (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.
What is the SMILES notation for (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The canonical SMILES for (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2.
What is the InChIKey of (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The InChIKey is BWIRLTFDQRYWIY-XPXMVXLFSA-N. The full InChI is InChI=1S/C74H92Cl2N18O14/c1-40(2)31-53-67(102)88-52-26-29-81-64(99)54(33-42-15-20-48(75)21-16-42)85-61(96)25-24-51(66(101)86-50(65(100)89-53)12-7-28-82-74(78)79)87-71(106)58(37-62(97)83-39-59(63(77)98)93-72(107)60-13-8-30-94(60)73(52)108)92-70(105)57(36-45-9-6-27-80-38-45)91-69(104)56(34-43-17-22-49(76)23-18-43)90-68(103)55(84-41(3)95)35-44-14-19-46-10-4-5-11-47(46)32-44/h4-6,9-11,14-23,27,32,38,40,50-60H,7-8,12-13,24-26,28-31,33-37,39H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1.
What are the key properties of (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide has a molecular weight of 1528.57 g/mol, XLogP of -0.92, 22 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[(4-chlorophenyl)methyl]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is sourced from PubChem (CID 73347086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).