(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide

C23H31Cl2N5O4S — CID 59252898

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide (PubChem CID 59252898) has the molecular formula C23H31Cl2N5O4S and a molecular weight of 544.51 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide
• PubChem CID: 59252898
• Molecular Formula: C23H31Cl2N5O4S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 543.15
• IUPAC Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide
• SMILES: CCC(C)[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)N(C)S(C)(=O)=O
• InChI: InChI=1S/C23H31Cl2N5O4S/c1-5-14(2)21(30(3)35(4,33)34)23(32)29-19(11-15-6-8-17(24)18(25)10-15)22(31)28-13-16-7-9-20(26)27-12-16/h6-10,12,14,19,21H,5,11,13H2,1-4H3,(H2,26,27)(H,28,31)(H,29,32)/t14?,19-,21+/m0/s1
• InChIKey: HIYJUUIBGVOZJA-BVLLHJTKSA-N
• XLogP: 2.62
• TPSA: 134.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide (CID 59252898) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide is CCC(C)[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)N(C)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide?

The InChIKey is HIYJUUIBGVOZJA-BVLLHJTKSA-N. The full InChI is InChI=1S/C23H31Cl2N5O4S/c1-5-14(2)21(30(3)35(4,33)34)23(32)29-19(11-15-6-8-17(24)18(25)10-15)22(31)28-13-16-7-9-20(26)27-12-16/h6-10,12,14,19,21H,5,11,13H2,1-4H3,(H2,26,27)(H,28,31)(H,29,32)/t14?,19-,21+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide?

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide has a molecular weight of 544.51 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide is sourced from PubChem (CID 59252898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).