(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C22H40N6O8 — CID 175785735

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175785735) has the molecular formula C22H40N6O8 and a molecular weight of 516.60 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175785735
• Molecular Formula: C22H40N6O8
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.29
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C22H40N6O8/c1-11(2)10-15(27-18(31)13(23)7-8-16(29)30)19(32)28-17(12(3)4)20(33)26-14(21(34)35)6-5-9-25-22(24)36/h11-15,17H,5-10,23H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)(H3,24,25,36)/t13-,14-,15-,17-/m0/s1
• InChIKey: NMKSDQDVFHIBSO-JKQORVJESA-N
• XLogP: -1.13
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175785735) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NMKSDQDVFHIBSO-JKQORVJESA-N. The full InChI is InChI=1S/C22H40N6O8/c1-11(2)10-15(27-18(31)13(23)7-8-16(29)30)19(32)28-17(12(3)4)20(33)26-14(21(34)35)6-5-9-25-22(24)36/h11-15,17H,5-10,23H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)(H3,24,25,36)/t13-,14-,15-,17-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 516.60 g/mol, XLogP of -1.13, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175785735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).