(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid

C26H40N4O8 — CID 25133947

About (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid (PubChem CID 25133947) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid
• PubChem CID: 25133947
• Molecular Formula: C26H40N4O8
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccccc1)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C26H40N4O8/c1-15(2)21(26(37)38)29-23(34)16(3)28-25(36)22(17(4)31)30-24(35)19(12-13-20(32)33)27-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,15-17,19,21-22,27,31H,8,11-14H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t16-,17+,19-,21-,22-/m0/s1
• InChIKey: UKIJAHRPMGIIOF-KOLYYURTSA-N
• XLogP: 0.04
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid (CID 25133947) is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccccc1)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid?

The InChIKey is UKIJAHRPMGIIOF-KOLYYURTSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-15(2)21(26(37)38)29-23(34)16(3)28-25(36)22(17(4)31)30-24(35)19(12-13-20(32)33)27-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,15-17,19,21-22,27,31H,8,11-14H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t16-,17+,19-,21-,22-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid?

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid has a molecular weight of 536.63 g/mol, XLogP of 0.04, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid is sourced from PubChem (CID 25133947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).