(3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide

C30H48N6O6 — CID 171520813

About (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide

(3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide (PubChem CID 171520813) has the molecular formula C30H48N6O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide
• PubChem CID: 171520813
• Molecular Formula: C30H48N6O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.36
• IUPAC Name: (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide
• SMILES: CC[C@H](C)C(C(N)=O)N(C)C(=O)CN(C)C(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC=O
• InChI: InChI=1S/C30H48N6O6/c1-9-21(4)27(28(31)40)36(8)26(39)18-34(6)30(42)24(15-20(2)3)35(7)25(38)17-33(5)29(41)23(32-19-37)16-22-13-11-10-12-14-22/h10-14,19-21,23-24,27H,9,15-18H2,1-8H3,(H2,31,40)(H,32,37)/t21-,23-,24?,27?/m0/s1
• InChIKey: ZMINAMRMMZUDBJ-RBOIDFJJSA-N
• XLogP: 0.49
• TPSA: 153.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
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 (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide?

The IUPAC name of (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide (CID 171520813) is (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide.

What is the SMILES notation for (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide?

The canonical SMILES for (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide is CC[C@H](C)C(C(N)=O)N(C)C(=O)CN(C)C(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC=O.

What is the InChIKey of (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide?

The InChIKey is ZMINAMRMMZUDBJ-RBOIDFJJSA-N. The full InChI is InChI=1S/C30H48N6O6/c1-9-21(4)27(28(31)40)36(8)26(39)18-34(6)30(42)24(15-20(2)3)35(7)25(38)17-33(5)29(41)23(32-19-37)16-22-13-11-10-12-14-22/h10-14,19-21,23-24,27H,9,15-18H2,1-8H3,(H2,31,40)(H,32,37)/t21-,23-,24?,27?/m0/s1.

What are the key properties of (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide?

(3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide has a molecular weight of 588.75 g/mol, XLogP of 0.49, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide is sourced from PubChem (CID 171520813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).