(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide

C26H41N5O5 — CID 173062127

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide

(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide (PubChem CID 173062127) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 173062127
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H](C=O)CC(C)C
• InChI: InChI=1S/C26H41N5O5/c1-6-17(4)23(26(36)28-14-22(33)30-20(15-32)12-16(2)3)31-24(34)18(5)29-25(35)21(27)13-19-10-8-7-9-11-19/h7-11,15-18,20-21,23H,6,12-14,27H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)(H,31,34)/t17-,18-,20-,21-,23-/m0/s1
• InChIKey: NMLGVTFDQIVYNW-DDTVBTAGSA-N
• XLogP: 0.44
• TPSA: 159.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide (CID 173062127) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H](C=O)CC(C)C.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide?

The InChIKey is NMLGVTFDQIVYNW-DDTVBTAGSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-6-17(4)23(26(36)28-14-22(33)30-20(15-32)12-16(2)3)31-24(34)18(5)29-25(35)21(27)13-19-10-8-7-9-11-19/h7-11,15-18,20-21,23H,6,12-14,27H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)(H,31,34)/t17-,18-,20-,21-,23-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide has a molecular weight of 503.64 g/mol, XLogP of 0.44, 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)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 173062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).