(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide

C29H26ClN5O — CID 89485789

IUPAC(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide
SMILES[H]/N=c1\n(Cc2ccccc2Cl)c2ccccc2n1-c1ccc(-c2ccccc2NC(=O)[C@@H](C)N)cc1
InChIInChI=1S/C29H26ClN5O/c1-19(31)28(36)33-25-11-5-3-9-23(25)20-14-16-22(17-15-20)35-27-13-7-6-12-26(27)34(29(35)32)18-21-8-2-4-10-24(21)30/h2-17,19,32H,18,31H2,1H3,(H,33,36)/b32-29+/t19-/m1/s1
InChIKeyVTLXOSINXGLVHT-BYAQPDPZSA-N
MW496.01 g/mol
LogP5.57
Rot. Bonds6

About (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide

(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide (PubChem CID 89485789) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide
PubChem CID89485789
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC Name(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide
SMILES[H]/N=c1\n(Cc2ccccc2Cl)c2ccccc2n1-c1ccc(-c2ccccc2NC(=O)[C@@H](C)N)cc1
InChIInChI=1S/C29H26ClN5O/c1-19(31)28(36)33-25-11-5-3-9-23(25)20-14-16-22(17-15-20)35-27-13-7-6-12-26(27)34(29(35)32)18-21-8-2-4-10-24(21)30/h2-17,19,32H,18,31H2,1H3,(H,33,36)/b32-29+/t19-/m1/s1
InChIKeyVTLXOSINXGLVHT-BYAQPDPZSA-N
XLogP5.57
TPSA88.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide (CID 89485789) is (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide is [H]/N=c1\n(Cc2ccccc2Cl)c2ccccc2n1-c1ccc(-c2ccccc2NC(=O)[C@@H](C)N)cc1.
What is the InChIKey of (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide?
The InChIKey is VTLXOSINXGLVHT-BYAQPDPZSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-19(31)28(36)33-25-11-5-3-9-23(25)20-14-16-22(17-15-20)35-27-13-7-6-12-26(27)34(29(35)32)18-21-8-2-4-10-24(21)30/h2-17,19,32H,18,31H2,1H3,(H,33,36)/b32-29+/t19-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide?
(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide has a molecular weight of 496.01 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide is sourced from PubChem (CID 89485789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).