(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C42H73N13O11 — CID 166628635

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=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/C42H73N13O11/c1-4-5-13-29(41(65)66)52-40(64)32-17-11-20-55(32)33(57)22-48-35(59)26(15-8-9-18-43)50-36(60)27-14-7-6-12-25(44)34(58)49-28(16-10-19-47-42(45)46)37(61)53-30(21-24(2)3)38(62)54-31(23-56)39(63)51-27/h6-7,24-32,56H,4-5,8-23,43-44H2,1-3H3,(H,48,59)(H,49,58)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,65,66)(H4,45,46,47)/b7-6-/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyFENRJBDATNNHAM-VXDOKXEWSA-N
MW936.13 g/mol
LogP-3.82
Rot. Bonds22

About (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 166628635) has the molecular formula C42H73N13O11 and a molecular weight of 936.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID166628635
Molecular FormulaC42H73N13O11
Molecular Weight936.13 g/mol
Exact Mass935.56
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=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/C42H73N13O11/c1-4-5-13-29(41(65)66)52-40(64)32-17-11-20-55(32)33(57)22-48-35(59)26(15-8-9-18-43)50-36(60)27-14-7-6-12-25(44)34(58)49-28(16-10-19-47-42(45)46)37(61)53-30(21-24(2)3)38(62)54-31(23-56)39(63)51-27/h6-7,24-32,56H,4-5,8-23,43-44H2,1-3H3,(H,48,59)(H,49,58)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,65,66)(H4,45,46,47)/b7-6-/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyFENRJBDATNNHAM-VXDOKXEWSA-N
XLogP-3.82
TPSA397.98 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.13
LogP ≤ 5-3.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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)-6-amino-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]hexanoyl]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)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 166628635) is (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=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)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is FENRJBDATNNHAM-VXDOKXEWSA-N. The full InChI is InChI=1S/C42H73N13O11/c1-4-5-13-29(41(65)66)52-40(64)32-17-11-20-55(32)33(57)22-48-35(59)26(15-8-9-18-43)50-36(60)27-14-7-6-12-25(44)34(58)49-28(16-10-19-47-42(45)46)37(61)53-30(21-24(2)3)38(62)54-31(23-56)39(63)51-27/h6-7,24-32,56H,4-5,8-23,43-44H2,1-3H3,(H,48,59)(H,49,58)(H,50,60)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,65,66)(H4,45,46,47)/b7-6-/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 936.13 g/mol, XLogP of -3.82, 22 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-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]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 166628635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).