3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C34H47N5O3S — CID 88881263

About 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 88881263) has the molecular formula C34H47N5O3S and a molecular weight of 605.85 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 88881263
• Molecular Formula: C34H47N5O3S
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.34
• IUPAC Name: 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S)c1)[C@H](C)O
• InChI: InChI=1S/C34H47N5O3S/c1-23(2)20-35-22-32(25(4)40)36-21-30(16-26-12-8-6-9-13-26)38-34(42)29-17-28(18-31(19-29)39(5)43)33(41)37-24(3)27-14-10-7-11-15-27/h6-15,17-19,23-25,30,32,35-36,40,43H,16,20-22H2,1-5H3,(H,37,41)(H,38,42)/t24-,25+,30+,32-/m1/s1
• InChIKey: LIMJPQKQHNROAY-LREDXVBHSA-N
• XLogP: 4.38
• TPSA: 105.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 88881263) is 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S)c1)[C@H](C)O.

What is the InChIKey of 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is LIMJPQKQHNROAY-LREDXVBHSA-N. The full InChI is InChI=1S/C34H47N5O3S/c1-23(2)20-35-22-32(25(4)40)36-21-30(16-26-12-8-6-9-13-26)38-34(42)29-17-28(18-31(19-29)39(5)43)33(41)37-24(3)27-14-10-7-11-15-27/h6-15,17-19,23-25,30,32,35-36,40,43H,16,20-22H2,1-5H3,(H,37,41)(H,38,42)/t24-,25+,30+,32-/m1/s1.

What are the key properties of 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 605.85 g/mol, XLogP of 4.38, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88881263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).