(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide

C24H31N5O5S — CID 10228854

About (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide

(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide (PubChem CID 10228854) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide
• PubChem CID: 10228854
• Molecular Formula: C24H31N5O5S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.20
• IUPAC Name: (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide
• SMILES: NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CCc1ccc(O)cc1
• InChI: InChI=1S/C24H31N5O5S/c25-18(11-8-15-6-9-17(30)10-7-15)23(33)27-13-21(31)28-19(12-16-4-2-1-3-5-16)24(34)29-20(14-35)22(26)32/h1-7,9-10,18-20,30,35H,8,11-14,25H2,(H2,26,32)(H,27,33)(H,28,31)(H,29,34)/t18-,19-,20+/m0/s1
• InChIKey: LZYFQJCKNKFZOK-SLFFLAALSA-N
• XLogP: -0.60
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
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 (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide?

The IUPAC name of (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide (CID 10228854) is (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide is NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CCc1ccc(O)cc1.

What is the InChIKey of (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide?

The InChIKey is LZYFQJCKNKFZOK-SLFFLAALSA-N. The full InChI is InChI=1S/C24H31N5O5S/c25-18(11-8-15-6-9-17(30)10-7-15)23(33)27-13-21(31)28-19(12-16-4-2-1-3-5-16)24(34)29-20(14-35)22(26)32/h1-7,9-10,18-20,30,35H,8,11-14,25H2,(H2,26,32)(H,27,33)(H,28,31)(H,29,34)/t18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide?

(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide has a molecular weight of 501.61 g/mol, XLogP of -0.60, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide is sourced from PubChem (CID 10228854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).