1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C44H56ClN7O7S — CID 143299746

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 143299746) has the molecular formula C44H56ClN7O7S and a molecular weight of 862.49 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 143299746
• Molecular Formula: C44H56ClN7O7S
• Molecular Weight: 862.49 g/mol
• Exact Mass: 861.37
• IUPAC Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3cccc(Cl)c3)cc(N(C)S(C)(O)O)c2)C(C)C)cc1
• InChI: InChI=1S/C44H56ClN7O7S/c1-27(2)39(44(57)48-25-31-16-18-32(19-17-31)41(54)46-5)51-40(53)29(4)47-26-37(20-30-12-9-8-10-13-30)50-43(56)35-21-34(23-38(24-35)52(6)60(7,58)59)42(55)49-28(3)33-14-11-15-36(45)22-33/h8-19,21-24,27-29,37,39,47,58-59H,20,25-26H2,1-7H3,(H,46,54)(H,48,57)(H,49,55)(H,50,56)(H,51,53)/t28-,29+,37+,39+/m1/s1
• InChIKey: KBXPYVXVNWEFDM-CPMRORCRSA-N
• XLogP: 5.70
• TPSA: 201.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 143299746) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CNC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3cccc(Cl)c3)cc(N(C)S(C)(O)O)c2)C(C)C)cc1.

What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is KBXPYVXVNWEFDM-CPMRORCRSA-N. The full InChI is InChI=1S/C44H56ClN7O7S/c1-27(2)39(44(57)48-25-31-16-18-32(19-17-31)41(54)46-5)51-40(53)29(4)47-26-37(20-30-12-9-8-10-13-30)50-43(56)35-21-34(23-38(24-35)52(6)60(7,58)59)42(55)49-28(3)33-14-11-15-36(45)22-33/h8-19,21-24,27-29,37,39,47,58-59H,20,25-26H2,1-7H3,(H,46,54)(H,48,57)(H,49,55)(H,50,56)(H,51,53)/t28-,29+,37+,39+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 862.49 g/mol, XLogP of 5.70, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-[[4-(methylcarbamoyl)phenyl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143299746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).