(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C39H67N11O10 — CID 166626750

IUPAC(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O
InChIInChI=1S/C39H67N11O10/c1-4-5-13-27(38(59)60)47-37(58)30-16-11-20-50(30)31(52)17-8-9-18-43-33(54)25-14-7-6-12-24(40)32(53)45-26(15-10-19-44-39(41)42)34(55)48-28(21-23(2)3)35(56)49-29(22-51)36(57)46-25/h6-7,23-30,51H,4-5,8-22,40H2,1-3H3,(H,43,54)(H,45,53)(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H4,41,42,44)/b7-6-/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyFYFGKVJFDZFKIC-GQNQLFIUSA-N
MW850.03 g/mol
LogP-2.27
Rot. Bonds19

About (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 166626750) has the molecular formula C39H67N11O10 and a molecular weight of 850.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID166626750
Molecular FormulaC39H67N11O10
Molecular Weight850.03 g/mol
Exact Mass849.51
IUPAC Name(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O
InChIInChI=1S/C39H67N11O10/c1-4-5-13-27(38(59)60)47-37(58)30-16-11-20-50(30)31(52)17-8-9-18-43-33(54)25-14-7-6-12-24(40)32(53)45-26(15-10-19-44-39(41)42)34(55)48-28(21-23(2)3)35(56)49-29(22-51)36(57)46-25/h6-7,23-30,51H,4-5,8-22,40H2,1-3H3,(H,43,54)(H,45,53)(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H4,41,42,44)/b7-6-/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyFYFGKVJFDZFKIC-GQNQLFIUSA-N
XLogP-2.27
TPSA342.86 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 5-2.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid 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 (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 166626750) is (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is FYFGKVJFDZFKIC-GQNQLFIUSA-N. The full InChI is InChI=1S/C39H67N11O10/c1-4-5-13-27(38(59)60)47-37(58)30-16-11-20-50(30)31(52)17-8-9-18-43-33(54)25-14-7-6-12-24(40)32(53)45-26(15-10-19-44-39(41)42)34(55)48-28(21-23(2)3)35(56)49-29(22-51)36(57)46-25/h6-7,23-30,51H,4-5,8-22,40H2,1-3H3,(H,43,54)(H,45,53)(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H4,41,42,44)/b7-6-/t24-,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 850.03 g/mol, XLogP of -2.27, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[5-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 166626750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).