(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid

C31H40ClN9O4 — CID 169109682

IUPAC(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)O
InChIInChI=1S/C31H40ClN9O4/c32-26-28(35)40-27(34)25(39-26)29(43)41-31(36)37-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(42)38-23(30(44)45)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H,38,42)(H,44,45)(H4,34,35,40)(H3,36,37,41,43)/t23-/m0/s1
InChIKeySYLFTROIFREGFK-QHCPKHFHSA-N
MW638.17 g/mol
LogP2.66
Rot. Bonds16

About (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid

(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid (PubChem CID 169109682) has the molecular formula C31H40ClN9O4 and a molecular weight of 638.17 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid
PubChem CID169109682
Molecular FormulaC31H40ClN9O4
Molecular Weight638.17 g/mol
Exact Mass637.29
IUPAC Name(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)O
InChIInChI=1S/C31H40ClN9O4/c32-26-28(35)40-27(34)25(39-26)29(43)41-31(36)37-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(42)38-23(30(44)45)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H,38,42)(H,44,45)(H4,34,35,40)(H3,36,37,41,43)/t23-/m0/s1
InChIKeySYLFTROIFREGFK-QHCPKHFHSA-N
XLogP2.66
TPSA237.72 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 52.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid (CID 169109682) is (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid is NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid?
The InChIKey is SYLFTROIFREGFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40ClN9O4/c32-26-28(35)40-27(34)25(39-26)29(43)41-31(36)37-18-4-2-5-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-24(42)38-23(30(44)45)6-1-3-17-33/h7-10,12-15,23H,1-6,11,16-18,33H2,(H,38,42)(H,44,45)(H4,34,35,40)(H3,36,37,41,43)/t23-/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid?
(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid has a molecular weight of 638.17 g/mol, XLogP of 2.66, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]hexanoic acid is sourced from PubChem (CID 169109682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).