(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C36H61N11O10 — CID 166635549

IUPAC(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=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/C36H61N11O10/c1-4-5-11-24(35(56)57)44-34(55)27-14-9-16-47(27)28(49)18-41-30(51)22-12-7-6-10-21(37)29(50)42-23(13-8-15-40-36(38)39)31(52)45-25(17-20(2)3)32(53)46-26(19-48)33(54)43-22/h6-7,20-27,48H,4-5,8-19,37H2,1-3H3,(H,41,51)(H,42,50)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,56,57)(H4,38,39,40)/b7-6-/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyXTFBNGGIYJMMHB-PYLCHZJMSA-N
MW807.95 g/mol
LogP-3.44
Rot. Bonds16

About (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 166635549) has the molecular formula C36H61N11O10 and a molecular weight of 807.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID166635549
Molecular FormulaC36H61N11O10
Molecular Weight807.95 g/mol
Exact Mass807.46
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=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/C36H61N11O10/c1-4-5-11-24(35(56)57)44-34(55)27-14-9-16-47(27)28(49)18-41-30(51)22-12-7-6-10-21(37)29(50)42-23(13-8-15-40-36(38)39)31(52)45-25(17-20(2)3)32(53)46-26(19-48)33(54)43-22/h6-7,20-27,48H,4-5,8-19,37H2,1-3H3,(H,41,51)(H,42,50)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,56,57)(H4,38,39,40)/b7-6-/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyXTFBNGGIYJMMHB-PYLCHZJMSA-N
XLogP-3.44
TPSA342.86 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 5-3.44
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-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 166635549) is (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=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-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is XTFBNGGIYJMMHB-PYLCHZJMSA-N. The full InChI is InChI=1S/C36H61N11O10/c1-4-5-11-24(35(56)57)44-34(55)27-14-9-16-47(27)28(49)18-41-30(51)22-12-7-6-10-21(37)29(50)42-23(13-8-15-40-36(38)39)31(52)45-25(17-20(2)3)32(53)46-26(19-48)33(54)43-22/h6-7,20-27,48H,4-5,8-19,37H2,1-3H3,(H,41,51)(H,42,50)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,56,57)(H4,38,39,40)/b7-6-/t21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 807.95 g/mol, XLogP of -3.44, 16 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(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]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 166635549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).