N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide

C40H66N18O10 — CID 164628920

IUPACN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide
SMILESC/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nn[nH]n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C40H66N18O10/c1-4-23-34(63)51-25(11-12-41)36(65)49-22(14-19(2)3)17-47-24(6-5-13-46-40(44)45)35(64)53-30(27(60)16-43)39(68)54-29(26(59)15-42)37(66)48-18-28(61)31(38(67)50-23)52-33(62)21-9-7-20(8-10-21)32-55-57-58-56-32/h4,7-10,19,22,24-31,47,59-61H,5-6,11-18,41-43H2,1-3H3,(H,48,66)(H,49,65)(H,50,67)(H,51,63)(H,52,62)(H,53,64)(H,54,68)(H4,44,45,46)(H,55,56,57,58)/b23-4-/t22-,24-,25-,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyMLYYQWWGRNZXHK-GVUVVLLISA-N
MW959.08 g/mol
LogP-7.54
Rot. Bonds15

About N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide

N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 164628920) has the molecular formula C40H66N18O10 and a molecular weight of 959.08 g/mol. Its IUPAC name is N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide
PubChem CID164628920
Molecular FormulaC40H66N18O10
Molecular Weight959.08 g/mol
Exact Mass958.52
IUPAC NameN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide
SMILESC/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nn[nH]n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C40H66N18O10/c1-4-23-34(63)51-25(11-12-41)36(65)49-22(14-19(2)3)17-47-24(6-5-13-46-40(44)45)35(64)53-30(27(60)16-43)39(68)54-29(26(59)15-42)37(66)48-18-28(61)31(38(67)50-23)52-33(62)21-9-7-20(8-10-21)32-55-57-58-56-32/h4,7-10,19,22,24-31,47,59-61H,5-6,11-18,41-43H2,1-3H3,(H,48,66)(H,49,65)(H,50,67)(H,51,63)(H,52,62)(H,53,64)(H,54,68)(H4,44,45,46)(H,55,56,57,58)/b23-4-/t22-,24-,25-,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyMLYYQWWGRNZXHK-GVUVVLLISA-N
XLogP-7.54
TPSA473.34 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.08
LogP ≤ 5-7.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide 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 N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide (CID 164628920) is N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide is C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nn[nH]n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is MLYYQWWGRNZXHK-GVUVVLLISA-N. The full InChI is InChI=1S/C40H66N18O10/c1-4-23-34(63)51-25(11-12-41)36(65)49-22(14-19(2)3)17-47-24(6-5-13-46-40(44)45)35(64)53-30(27(60)16-43)39(68)54-29(26(59)15-42)37(66)48-18-28(61)31(38(67)50-23)52-33(62)21-9-7-20(8-10-21)32-55-57-58-56-32/h4,7-10,19,22,24-31,47,59-61H,5-6,11-18,41-43H2,1-3H3,(H,48,66)(H,49,65)(H,50,67)(H,51,63)(H,52,62)(H,53,64)(H,54,68)(H4,44,45,46)(H,55,56,57,58)/b23-4-/t22-,24-,25-,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide?
N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 959.08 g/mol, XLogP of -7.54, 15 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 164628920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).