(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

C67H87ClN18O14 — CID 73356214

IUPAC(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-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)CCNC(=O)C[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/C67H87ClN18O14/c1-36(2)27-46-59(93)79-45-20-24-73-54(88)21-25-74-55(89)32-50(63(97)78-44(58(92)80-46)12-7-23-75-67(70)71)84-64(98)51(33-56(90)76-35-52(57(69)91)85-65(99)53-13-8-26-86(53)66(45)100)83-62(96)49(31-40-9-6-22-72-34-40)82-61(95)48(29-38-15-18-43(68)19-16-38)81-60(94)47(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,22,28,34,36,44-53H,7-8,12-13,20-21,23-27,29-33,35H2,1-3H3,(H2,69,91)(H,73,88)(H,74,89)(H,76,90)(H,77,87)(H,78,97)(H,79,93)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H4,70,71,75)/t44-,45+,46+,47-,48-,49-,50+,51+,52+,53+/m1/s1
InChIKeyOZRWWAZFNMYFAQ-MNSUDIHLSA-N
MW1404.00 g/mol
LogP-3.19
Rot. Bonds20

About (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (PubChem CID 73356214) has the molecular formula C67H87ClN18O14 and a molecular weight of 1404.00 g/mol. Its IUPAC name is (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.

Molecular Properties

Compound Name(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
PubChem CID73356214
Molecular FormulaC67H87ClN18O14
Molecular Weight1404.00 g/mol
Exact Mass1402.63
IUPAC Name(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-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)CCNC(=O)C[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/C67H87ClN18O14/c1-36(2)27-46-59(93)79-45-20-24-73-54(88)21-25-74-55(89)32-50(63(97)78-44(58(92)80-46)12-7-23-75-67(70)71)84-64(98)51(33-56(90)76-35-52(57(69)91)85-65(99)53-13-8-26-86(53)66(45)100)83-62(96)49(31-40-9-6-22-72-34-40)82-61(95)48(29-38-15-18-43(68)19-16-38)81-60(94)47(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,22,28,34,36,44-53H,7-8,12-13,20-21,23-27,29-33,35H2,1-3H3,(H2,69,91)(H,73,88)(H,74,89)(H,76,90)(H,77,87)(H,78,97)(H,79,93)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H4,70,71,75)/t44-,45+,46+,47-,48-,49-,50+,51+,52+,53+/m1/s1
InChIKeyOZRWWAZFNMYFAQ-MNSUDIHLSA-N
XLogP-3.19
TPSA489.89 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.00
LogP ≤ 5-3.19
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,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-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,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The IUPAC name of (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (CID 73356214) is (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.
What is the SMILES notation for (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The canonical SMILES for (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-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)CCNC(=O)C[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,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The InChIKey is OZRWWAZFNMYFAQ-MNSUDIHLSA-N. The full InChI is InChI=1S/C67H87ClN18O14/c1-36(2)27-46-59(93)79-45-20-24-73-54(88)21-25-74-55(89)32-50(63(97)78-44(58(92)80-46)12-7-23-75-67(70)71)84-64(98)51(33-56(90)76-35-52(57(69)91)85-65(99)53-13-8-26-86(53)66(45)100)83-62(96)49(31-40-9-6-22-72-34-40)82-61(95)48(29-38-15-18-43(68)19-16-38)81-60(94)47(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,22,28,34,36,44-53H,7-8,12-13,20-21,23-27,29-33,35H2,1-3H3,(H2,69,91)(H,73,88)(H,74,89)(H,76,90)(H,77,87)(H,78,97)(H,79,93)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H4,70,71,75)/t44-,45+,46+,47-,48-,49-,50+,51+,52+,53+/m1/s1.
What are the key properties of (1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
(1S,7S,10S,15S,18S,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide has a molecular weight of 1404.00 g/mol, XLogP of -3.19, 20 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,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]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,20,24,29,32,35-nonaoxo-3,9,12,17,21,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is sourced from PubChem (CID 73356214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).