(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C27H35ClN4O6 — CID 155989604

About (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 155989604) has the molecular formula C27H35ClN4O6 and a molecular weight of 547.05 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 155989604
• Molecular Formula: C27H35ClN4O6
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H35ClN4O6/c1-3-16(2)24(27(36)37)32-26(35)21(10-12-23(30)33)31-25(34)20-14-18(28)9-11-22(20)38-15-19(29)13-17-7-5-4-6-8-17/h4-9,11,14,16,19,21,24H,3,10,12-13,15,29H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t16-,19+,21-,24?/m0/s1
• InChIKey: UYDNTMXCLPKSAD-VSQCGSBWSA-N
• XLogP: 2.27
• TPSA: 173.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 155989604) is (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is UYDNTMXCLPKSAD-VSQCGSBWSA-N. The full InChI is InChI=1S/C27H35ClN4O6/c1-3-16(2)24(27(36)37)32-26(35)21(10-12-23(30)33)31-25(34)20-14-18(28)9-11-22(20)38-15-19(29)13-17-7-5-4-6-8-17/h4-9,11,14,16,19,21,24H,3,10,12-13,15,29H2,1-2H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/t16-,19+,21-,24?/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 547.05 g/mol, XLogP of 2.27, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 155989604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).