(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide

C39H56N6O7 — CID 171714058

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide (PubChem CID 171714058) has the molecular formula C39H56N6O7 and a molecular weight of 720.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide
• PubChem CID: 171714058
• Molecular Formula: C39H56N6O7
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
• InChI: InChI=1S/C39H56N6O7/c1-24(2)22-31(36(49)42-26(5)34(47)39(52)40-21-15-14-18-29-16-10-8-11-17-29)43-37(50)32(23-30-19-12-9-13-20-30)44-38(51)33(25(3)4)45-35(48)27(6)41-28(7)46/h8-13,16-17,19-20,24-27,31-33H,14-15,18,21-23H2,1-7H3,(H,40,52)(H,41,46)(H,42,49)(H,43,50)(H,44,51)(H,45,48)/t26-,27-,31-,32-,33-/m0/s1
• InChIKey: GRZBUTPJWIBTNF-USYGSZCGSA-N
• XLogP: 2.12
• TPSA: 191.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide (CID 171714058) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide?

The InChIKey is GRZBUTPJWIBTNF-USYGSZCGSA-N. The full InChI is InChI=1S/C39H56N6O7/c1-24(2)22-31(36(49)42-26(5)34(47)39(52)40-21-15-14-18-29-16-10-8-11-17-29)43-37(50)32(23-30-19-12-9-13-20-30)44-38(51)33(25(3)4)45-35(48)27(6)41-28(7)46/h8-13,16-17,19-20,24-27,31-33H,14-15,18,21-23H2,1-7H3,(H,40,52)(H,41,46)(H,42,49)(H,43,50)(H,44,51)(H,45,48)/t26-,27-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide has a molecular weight of 720.91 g/mol, XLogP of 2.12, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-3,4-dioxo-4-(4-phenylbutylamino)butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 171714058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).