(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

C29H46N6O7S — CID 44512785

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 44512785) has the molecular formula C29H46N6O7S and a molecular weight of 622.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 44512785
• Molecular Formula: C29H46N6O7S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C29H46N6O7S/c1-6-17(4)24(35-27(39)22(15-43)34-26(38)20(30)13-19-10-8-7-9-11-19)28(40)31-14-23(36)32-18(5)25(37)33-21(29(41)42)12-16(2)3/h7-11,16-18,20-22,24,43H,6,12-15,30H2,1-5H3,(H,31,40)(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t17-,18-,20-,21-,22-,24-/m0/s1
• InChIKey: NXLKISFNLBDZKT-QJTPPLBGSA-N
• XLogP: -0.26
• TPSA: 208.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 44512785) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NXLKISFNLBDZKT-QJTPPLBGSA-N. The full InChI is InChI=1S/C29H46N6O7S/c1-6-17(4)24(35-27(39)22(15-43)34-26(38)20(30)13-19-10-8-7-9-11-19)28(40)31-14-23(36)32-18(5)25(37)33-21(29(41)42)12-16(2)3/h7-11,16-18,20-22,24,43H,6,12-15,30H2,1-5H3,(H,31,40)(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t17-,18-,20-,21-,22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 622.79 g/mol, XLogP of -0.26, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44512785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).