(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C35H64N10O12 — CID 10212849

About (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 10212849) has the molecular formula C35H64N10O12 and a molecular weight of 816.95 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 10212849
• Molecular Formula: C35H64N10O12
• Molecular Weight: 816.95 g/mol
• Exact Mass: 816.47
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C35H64N10O12/c1-9-17(4)26(31(52)39-14-23(48)38-15-24(49)40-19(6)35(56)57)43-32(53)25(16(2)3)42-29(50)18(5)41-33(54)27(20(7)46)45-34(55)28(21(8)47)44-30(51)22(37)12-10-11-13-36/h16-22,25-28,46-47H,9-15,36-37H2,1-8H3,(H,38,48)(H,39,52)(H,40,49)(H,41,54)(H,42,50)(H,43,53)(H,44,51)(H,45,55)(H,56,57)/t17-,18-,19-,20+,21+,22-,25-,26-,27-,28-/m0/s1
• InChIKey: IZXWYLYDICWRAL-XACNXYOFSA-N
• XLogP: -4.83
• TPSA: 362.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.95
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 10212849) is (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is IZXWYLYDICWRAL-XACNXYOFSA-N. The full InChI is InChI=1S/C35H64N10O12/c1-9-17(4)26(31(52)39-14-23(48)38-15-24(49)40-19(6)35(56)57)43-32(53)25(16(2)3)42-29(50)18(5)41-33(54)27(20(7)46)45-34(55)28(21(8)47)44-30(51)22(37)12-10-11-13-36/h16-22,25-28,46-47H,9-15,36-37H2,1-8H3,(H,38,48)(H,39,52)(H,40,49)(H,41,54)(H,42,50)(H,43,53)(H,44,51)(H,45,55)(H,56,57)/t17-,18-,19-,20+,21+,22-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 816.95 g/mol, XLogP of -4.83, 26 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10212849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).