(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide

C36H70N10O8 — CID 102003716

About (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide (PubChem CID 102003716) has the molecular formula C36H70N10O8 and a molecular weight of 771.02 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide
• PubChem CID: 102003716
• Molecular Formula: C36H70N10O8
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.54
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C36H70N10O8/c1-7-21(3)28(44-33(51)27(17-11-14-20-39)43-32(50)26(41-24(6)48)16-10-13-19-38)34(52)45-29(22(4)8-2)35(53)46-30(23(5)47)36(54)42-25(31(40)49)15-9-12-18-37/h21-23,25-30,47H,7-20,37-39H2,1-6H3,(H2,40,49)(H,41,48)(H,42,54)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t21-,22-,23+,25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: CAOQCBWFNZVGKI-YQHBZLLNSA-N
• XLogP: -1.74
• TPSA: 315.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide (CID 102003716) is (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide.

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

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

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

The InChIKey is CAOQCBWFNZVGKI-YQHBZLLNSA-N. The full InChI is InChI=1S/C36H70N10O8/c1-7-21(3)28(44-33(51)27(17-11-14-20-39)43-32(50)26(41-24(6)48)16-10-13-19-38)34(52)45-29(22(4)8-2)35(53)46-30(23(5)47)36(54)42-25(31(40)49)15-9-12-18-37/h21-23,25-30,47H,7-20,37-39H2,1-6H3,(H2,40,49)(H,41,48)(H,42,54)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t21-,22-,23+,25-,26-,27-,28-,29-,30-/m0/s1.

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

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide has a molecular weight of 771.02 g/mol, XLogP of -1.74, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 102003716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).