(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide

C66H85ClN18O14 — CID 73356219

IUPAC(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-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)CNC(=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/C66H85ClN18O14/c1-35(2)25-45-58(92)78-44-20-23-72-55(89)34-75-54(88)31-49(62(96)77-43(57(91)79-45)12-7-22-73-66(69)70)83-63(97)50(30-53(87)74-33-51(56(68)90)84-64(98)52-13-8-24-85(52)65(44)99)82-61(95)48(29-39-9-6-21-71-32-39)81-60(94)47(27-37-15-18-42(67)19-16-37)80-59(93)46(76-36(3)86)28-38-14-17-40-10-4-5-11-41(40)26-38/h4-6,9-11,14-19,21,26,32,35,43-52H,7-8,12-13,20,22-25,27-31,33-34H2,1-3H3,(H2,68,90)(H,72,89)(H,74,87)(H,75,88)(H,76,86)(H,77,96)(H,78,92)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H4,69,70,73)/t43-,44+,45+,46-,47-,48-,49+,50+,51+,52+/m1/s1
InChIKeyMQFBXYUMIUHPFE-FDUDPFRSSA-N
MW1389.97 g/mol
LogP-3.58
Rot. Bonds20

About (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide

(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide (PubChem CID 73356219) has the molecular formula C66H85ClN18O14 and a molecular weight of 1389.97 g/mol. Its IUPAC name is (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide.

Molecular Properties

Compound Name(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide
PubChem CID73356219
Molecular FormulaC66H85ClN18O14
Molecular Weight1389.97 g/mol
Exact Mass1388.62
IUPAC Name(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-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)CNC(=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/C66H85ClN18O14/c1-35(2)25-45-58(92)78-44-20-23-72-55(89)34-75-54(88)31-49(62(96)77-43(57(91)79-45)12-7-22-73-66(69)70)83-63(97)50(30-53(87)74-33-51(56(68)90)84-64(98)52-13-8-24-85(52)65(44)99)82-61(95)48(29-39-9-6-21-71-32-39)81-60(94)47(27-37-15-18-42(67)19-16-37)80-59(93)46(76-36(3)86)28-38-14-17-40-10-4-5-11-41(40)26-38/h4-6,9-11,14-19,21,26,32,35,43-52H,7-8,12-13,20,22-25,27-31,33-34H2,1-3H3,(H2,68,90)(H,72,89)(H,74,87)(H,75,88)(H,76,86)(H,77,96)(H,78,92)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H4,69,70,73)/t43-,44+,45+,46-,47-,48-,49+,50+,51+,52+/m1/s1
InChIKeyMQFBXYUMIUHPFE-FDUDPFRSSA-N
XLogP-3.58
TPSA489.89 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.97
LogP ≤ 5-3.58
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'}

Analyze (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide?
The IUPAC name of (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide (CID 73356219) is (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide.
What is the SMILES notation for (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide?
The canonical SMILES for (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-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)CNC(=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,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide?
The InChIKey is MQFBXYUMIUHPFE-FDUDPFRSSA-N. The full InChI is InChI=1S/C66H85ClN18O14/c1-35(2)25-45-58(92)78-44-20-23-72-55(89)34-75-54(88)31-49(62(96)77-43(57(91)79-45)12-7-22-73-66(69)70)83-63(97)50(30-53(87)74-33-51(56(68)90)84-64(98)52-13-8-24-85(52)65(44)99)82-61(95)48(29-39-9-6-21-71-32-39)81-60(94)47(27-37-15-18-42(67)19-16-37)80-59(93)46(76-36(3)86)28-38-14-17-40-10-4-5-11-41(40)26-38/h4-6,9-11,14-19,21,26,32,35,43-52H,7-8,12-13,20,22-25,27-31,33-34H2,1-3H3,(H2,68,90)(H,72,89)(H,74,87)(H,75,88)(H,76,86)(H,77,96)(H,78,92)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H4,69,70,73)/t43-,44+,45+,46-,47-,48-,49+,50+,51+,52+/m1/s1.
What are the key properties of (1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide?
(1S,7S,10S,15S,18S,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide has a molecular weight of 1389.97 g/mol, XLogP of -3.58, 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,21R,24S)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,30,33-nonaoxo-3,9,12,17,20,23,26,29,32-nonazatricyclo[16.8.8.03,7]tetratriacontane-10-carboxamide is sourced from PubChem (CID 73356219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).