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

C33H42ClN9O4 — CID 169109956

IUPAC(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CC3CCNCC3)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C33H42ClN9O4/c34-28-30(36)42-29(35)27(41-28)31(45)43-33(37)39-16-2-1-3-20-4-9-23(10-5-20)24-11-6-21(7-12-24)8-13-26(44)40-25(32(46)47)19-22-14-17-38-18-15-22/h4-7,9-12,22,25,38H,1-3,8,13-19H2,(H,40,44)(H,46,47)(H4,35,36,42)(H3,37,39,43,45)/t25-/m1/s1
InChIKeyZKWIAOIIUXIKLK-RUZDIDTESA-N
MW664.21 g/mol
LogP2.92
Rot. Bonds14

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

(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid (PubChem CID 169109956) has the molecular formula C33H42ClN9O4 and a molecular weight of 664.21 g/mol. Its IUPAC name is (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid
PubChem CID169109956
Molecular FormulaC33H42ClN9O4
Molecular Weight664.21 g/mol
Exact Mass663.30
IUPAC Name(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CC3CCNCC3)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C33H42ClN9O4/c34-28-30(36)42-29(35)27(41-28)31(45)43-33(37)39-16-2-1-3-20-4-9-23(10-5-20)24-11-6-21(7-12-24)8-13-26(44)40-25(32(46)47)19-22-14-17-38-18-15-22/h4-7,9-12,22,25,38H,1-3,8,13-19H2,(H,40,44)(H,46,47)(H4,35,36,42)(H3,37,39,43,45)/t25-/m1/s1
InChIKeyZKWIAOIIUXIKLK-RUZDIDTESA-N
XLogP2.92
TPSA223.73 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 52.92
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'}

Analyze (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic 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 (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid?
The IUPAC name of (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid (CID 169109956) is (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid?
The canonical SMILES for (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CC3CCNCC3)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid?
The InChIKey is ZKWIAOIIUXIKLK-RUZDIDTESA-N. The full InChI is InChI=1S/C33H42ClN9O4/c34-28-30(36)42-29(35)27(41-28)31(45)43-33(37)39-16-2-1-3-20-4-9-23(10-5-20)24-11-6-21(7-12-24)8-13-26(44)40-25(32(46)47)19-22-14-17-38-18-15-22/h4-7,9-12,22,25,38H,1-3,8,13-19H2,(H,40,44)(H,46,47)(H4,35,36,42)(H3,37,39,43,45)/t25-/m1/s1.
What are the key properties of (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid?
(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid has a molecular weight of 664.21 g/mol, XLogP of 2.92, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid is sourced from PubChem (CID 169109956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).