(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-benzyl-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

C74H93ClN18O14 — CID 73350180

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-benzyl-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](Cc3ccccc3)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/C74H93ClN18O14/c1-41(2)32-53-67(101)87-52-27-30-80-64(98)54(34-43-12-5-4-6-13-43)84-61(95)26-25-51(66(100)85-50(65(99)88-53)17-10-29-81-74(77)78)86-71(105)58(38-62(96)82-40-59(63(76)97)92-72(106)60-18-11-31-93(60)73(52)107)91-70(104)57(37-46-14-9-28-79-39-46)90-69(103)56(35-44-20-23-49(75)24-21-44)89-68(102)55(83-42(3)94)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,97)(H,80,98)(H,82,96)(H,83,94)(H,84,95)(H,85,100)(H,86,105)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H4,77,78,81)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyLLQRNTAHTRKKEH-XPXMVXLFSA-N
MW1494.12 g/mol
LogP-1.58
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-benzyl-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-benzyl-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 73350180) has the molecular formula C74H93ClN18O14 and a molecular weight of 1494.12 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-benzyl-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-benzyl-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 CID73350180
Molecular FormulaC74H93ClN18O14
Molecular Weight1494.12 g/mol
Exact Mass1492.68
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-benzyl-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](Cc3ccccc3)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/C74H93ClN18O14/c1-41(2)32-53-67(101)87-52-27-30-80-64(98)54(34-43-12-5-4-6-13-43)84-61(95)26-25-51(66(100)85-50(65(99)88-53)17-10-29-81-74(77)78)86-71(105)58(38-62(96)82-40-59(63(76)97)92-72(106)60-18-11-31-93(60)73(52)107)91-70(104)57(37-46-14-9-28-79-39-46)90-69(103)56(35-44-20-23-49(75)24-21-44)89-68(102)55(83-42(3)94)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,97)(H,80,98)(H,82,96)(H,83,94)(H,84,95)(H,85,100)(H,86,105)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H4,77,78,81)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKeyLLQRNTAHTRKKEH-XPXMVXLFSA-N
XLogP-1.58
TPSA489.89 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.12
LogP ≤ 5-1.58
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'}

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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-benzyl-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-benzyl-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 73350180) 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-benzyl-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-benzyl-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-benzyl-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](Cc3ccccc3)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-benzyl-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 LLQRNTAHTRKKEH-XPXMVXLFSA-N. The full InChI is InChI=1S/C74H93ClN18O14/c1-41(2)32-53-67(101)87-52-27-30-80-64(98)54(34-43-12-5-4-6-13-43)84-61(95)26-25-51(66(100)85-50(65(99)88-53)17-10-29-81-74(77)78)86-71(105)58(38-62(96)82-40-59(63(76)97)92-72(106)60-18-11-31-93(60)73(52)107)91-70(104)57(37-46-14-9-28-79-39-46)90-69(103)56(35-44-20-23-49(75)24-21-44)89-68(102)55(83-42(3)94)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,97)(H,80,98)(H,82,96)(H,83,94)(H,84,95)(H,85,100)(H,86,105)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H4,77,78,81)/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-benzyl-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-benzyl-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 1494.12 g/mol, XLogP of -1.58, 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-benzyl-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 73350180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).