4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

C39H68N10O14 — CID 22226349

About 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 22226349) has the molecular formula C39H68N10O14 and a molecular weight of 901.03 g/mol. Its IUPAC name is 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
• PubChem CID: 22226349
• Molecular Formula: C39H68N10O14
• Molecular Weight: 901.03 g/mol
• Exact Mass: 900.49
• IUPAC Name: 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)C(C)O
• InChI: InChI=1S/C39H68N10O14/c1-9-20(6)31(48-28(52)16-40)38(61)47-25(14-18(2)3)35(58)46-26(15-19(4)5)36(59)49-32(22(8)50)37(60)42-17-29(53)44-23(10-12-27(41)51)34(57)45-24(11-13-30(54)55)33(56)43-21(7)39(62)63/h18-26,31-32,50H,9-17,40H2,1-8H3,(H2,41,51)(H,42,60)(H,43,56)(H,44,53)(H,45,57)(H,46,58)(H,47,61)(H,48,52)(H,49,59)(H,54,55)(H,62,63)
• InChIKey: SEMDRPZERWVQOR-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 396.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.03
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 22226349) is 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)C(C)O.

What is the InChIKey of 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?

The InChIKey is SEMDRPZERWVQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N10O14/c1-9-20(6)31(48-28(52)16-40)38(61)47-25(14-18(2)3)35(58)46-26(15-19(4)5)36(59)49-32(22(8)50)37(60)42-17-29(53)44-23(10-12-27(41)51)34(57)45-24(11-13-30(54)55)33(56)43-21(7)39(62)63/h18-26,31-32,50H,9-17,40H2,1-8H3,(H2,41,51)(H,42,60)(H,43,56)(H,44,53)(H,45,57)(H,46,58)(H,47,61)(H,48,52)(H,49,59)(H,54,55)(H,62,63).

What are the key properties of 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?

4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 901.03 g/mol, XLogP of -3.79, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 22226349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).