(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide

C29H31Cl2N5O2 — CID 57334109

IUPAC(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1
InChIKeyDNGAWUMPQLYJTP-TZPNTHKFSA-N
MW552.51 g/mol
LogP5.74
Rot. Bonds8

About (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57334109) has the molecular formula C29H31Cl2N5O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide
PubChem CID57334109
Molecular FormulaC29H31Cl2N5O2
Molecular Weight552.51 g/mol
Exact Mass551.19
IUPAC Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1
InChIKeyDNGAWUMPQLYJTP-TZPNTHKFSA-N
XLogP5.74
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide (CID 57334109) is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide is C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is DNGAWUMPQLYJTP-TZPNTHKFSA-N. The full InChI is InChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 552.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57334109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).