(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C28H47N9O15 — CID 10010293

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 10010293) has the molecular formula C28H47N9O15 and a molecular weight of 749.73 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 10010293
• Molecular Formula: C28H47N9O15
• Molecular Weight: 749.73 g/mol
• Exact Mass: 749.32
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C28H47N9O15/c29-8-2-1-3-15(28(51)52)35-23(46)13(4-6-21(42)43)34-27(50)18(12-39)37-25(48)16(9-19(31)40)36-24(47)14(5-7-22(44)45)33-26(49)17(11-38)32-20(41)10-30/h13-18,38-39H,1-12,29-30H2,(H2,31,40)(H,32,41)(H,33,49)(H,34,50)(H,35,46)(H,36,47)(H,37,48)(H,42,43)(H,44,45)(H,51,52)/t13-,14-,15-,16-,17-,18-/m0/s1
• InChIKey: VLNUFURDLVMASD-QQCJEOGWSA-N
• XLogP: -7.34
• TPSA: 422.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.73
LogP ≤ 5	-7.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 10010293) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is VLNUFURDLVMASD-QQCJEOGWSA-N. The full InChI is InChI=1S/C28H47N9O15/c29-8-2-1-3-15(28(51)52)35-23(46)13(4-6-21(42)43)34-27(50)18(12-39)37-25(48)16(9-19(31)40)36-24(47)14(5-7-22(44)45)33-26(49)17(11-38)32-20(41)10-30/h13-18,38-39H,1-12,29-30H2,(H2,31,40)(H,32,41)(H,33,49)(H,34,50)(H,35,46)(H,36,47)(H,37,48)(H,42,43)(H,44,45)(H,51,52)/t13-,14-,15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 749.73 g/mol, XLogP of -7.34, 27 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 10010293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).