(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C31H59N9O9 — CID 10122855

About (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 10122855) has the molecular formula C31H59N9O9 and a molecular weight of 701.87 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10122855
• Molecular Formula: C31H59N9O9
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.44
• IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C31H59N9O9/c1-3-19(2)26(31(49)36-18-25(43)44)40-30(48)22(12-6-9-17-34)38-29(47)23(13-14-24(41)42)39-28(46)21(11-5-8-16-33)37-27(45)20(35)10-4-7-15-32/h19-23,26H,3-18,32-35H2,1-2H3,(H,36,49)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,42)(H,43,44)/t19-,20-,21-,22-,23-,26-/m0/s1
• InChIKey: UXGDQONVYAAWFX-DAESNONBSA-N
• XLogP: -2.25
• TPSA: 324.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	-2.25
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 (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 10122855) is (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UXGDQONVYAAWFX-DAESNONBSA-N. The full InChI is InChI=1S/C31H59N9O9/c1-3-19(2)26(31(49)36-18-25(43)44)40-30(48)22(12-6-9-17-34)38-29(47)23(13-14-24(41)42)39-28(46)21(11-5-8-16-33)37-27(45)20(35)10-4-7-15-32/h19-23,26H,3-18,32-35H2,1-2H3,(H,36,49)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,42)(H,43,44)/t19-,20-,21-,22-,23-,26-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 701.87 g/mol, XLogP of -2.25, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10122855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).