4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H43N7O10 — CID 134826813

About 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134826813) has the molecular formula C29H43N7O10 and a molecular weight of 649.70 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 134826813
• Molecular Formula: C29H43N7O10
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.31
• IUPAC Name: 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C29H43N7O10/c1-14(2)23(35-29(44)24(15(3)4)34-27(42)16(5)30-21(37)12-13-22(38)39)28(43)32-17(6)25(40)31-18(7)26(41)33-19-8-10-20(11-9-19)36(45)46/h8-11,14-18,23-24H,12-13H2,1-7H3,(H,30,37)(H,31,40)(H,32,43)(H,33,41)(H,34,42)(H,35,44)(H,38,39)/t16-,17-,18-,23-,24-/m0/s1
• InChIKey: XNBSRTKQQDJSNW-FDIQEOBGSA-N
• XLogP: 0.19
• TPSA: 255.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 134826813) is 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XNBSRTKQQDJSNW-FDIQEOBGSA-N. The full InChI is InChI=1S/C29H43N7O10/c1-14(2)23(35-29(44)24(15(3)4)34-27(42)16(5)30-21(37)12-13-22(38)39)28(43)32-17(6)25(40)31-18(7)26(41)33-19-8-10-20(11-9-19)36(45)46/h8-11,14-18,23-24H,12-13H2,1-7H3,(H,30,37)(H,31,40)(H,32,43)(H,33,41)(H,34,42)(H,35,44)(H,38,39)/t16-,17-,18-,23-,24-/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 649.70 g/mol, XLogP of 0.19, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134826813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).