(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide

C28H52N6O5 — CID 175961701

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide (PubChem CID 175961701) has the molecular formula C28H52N6O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide
• PubChem CID: 175961701
• Molecular Formula: C28H52N6O5
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.40
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
• InChI: InChI=1S/C28H52N6O5/c1-6-18(4)24(31-19(5)35)28(39)34-23(17(2)3)27(38)33-22(16-20-12-8-7-9-13-20)26(37)32-21(25(30)36)14-10-11-15-29/h17-18,20-24H,6-16,29H2,1-5H3,(H2,30,36)(H,31,35)(H,32,37)(H,33,38)(H,34,39)/t18-,21-,22-,23-,24-/m0/s1
• InChIKey: AWBRRPFFZPHZRP-NHKCCNDQSA-N
• XLogP: 1.23
• TPSA: 185.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide (CID 175961701) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide?

The InChIKey is AWBRRPFFZPHZRP-NHKCCNDQSA-N. The full InChI is InChI=1S/C28H52N6O5/c1-6-18(4)24(31-19(5)35)28(39)34-23(17(2)3)27(38)33-22(16-20-12-8-7-9-13-20)26(37)32-21(25(30)36)14-10-11-15-29/h17-18,20-24H,6-16,29H2,1-5H3,(H2,30,36)(H,31,35)(H,32,37)(H,33,38)(H,34,39)/t18-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide has a molecular weight of 552.76 g/mol, XLogP of 1.23, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 175961701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).