(2S)-2-amino-N-[(2R)-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]pentanediamide

C27H42N8O8 — CID 10793772

About (2S)-2-amino-N-[(2R)-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]pentanediamide

(2S)-2-amino-N-[(2R)-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]pentanediamide (PubChem CID 10793772) has the molecular formula C27H42N8O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-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]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R)-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]pentanediamide
• PubChem CID: 10793772
• Molecular Formula: C27H42N8O8
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2S)-2-amino-N-[(2R)-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]pentanediamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H42N8O8/c1-13(2)21(34-27(41)22(14(3)4)33-25(39)19(28)11-12-20(29)36)26(40)31-15(5)23(37)30-16(6)24(38)32-17-7-9-18(10-8-17)35(42)43/h7-10,13-16,19,21-22H,11-12,28H2,1-6H3,(H2,29,36)(H,30,37)(H,31,40)(H,32,38)(H,33,39)(H,34,41)/t15-,16-,19-,21-,22+/m0/s1
• InChIKey: FNJHAOHJIJFFFJ-RLAAWKOZSA-N
• XLogP: -0.58
• TPSA: 257.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	-0.58
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 (2S)-2-amino-N-[(2R)-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]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[(2R)-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]pentanediamide (CID 10793772) is (2S)-2-amino-N-[(2R)-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]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R)-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]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[(2R)-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]pentanediamide is CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-amino-N-[(2R)-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]pentanediamide?

The InChIKey is FNJHAOHJIJFFFJ-RLAAWKOZSA-N. The full InChI is InChI=1S/C27H42N8O8/c1-13(2)21(34-27(41)22(14(3)4)33-25(39)19(28)11-12-20(29)36)26(40)31-15(5)23(37)30-16(6)24(38)32-17-7-9-18(10-8-17)35(42)43/h7-10,13-16,19,21-22H,11-12,28H2,1-6H3,(H2,29,36)(H,30,37)(H,31,40)(H,32,38)(H,33,39)(H,34,41)/t15-,16-,19-,21-,22+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2R)-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]pentanediamide?

(2S)-2-amino-N-[(2R)-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]pentanediamide has a molecular weight of 606.68 g/mol, XLogP of -0.58, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R)-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]pentanediamide is sourced from PubChem (CID 10793772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).