5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C37H63N7O7 — CID 70330087

About 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70330087) has the molecular formula C37H63N7O7 and a molecular weight of 717.95 g/mol. Its IUPAC name is 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 70330087
• Molecular Formula: C37H63N7O7
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.48
• IUPAC Name: 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)C(NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCc1cccc(N)c1)C(C)C)CC(C)C
• InChI: InChI=1S/C37H63N7O7/c1-9-13-29(42-37(51)33(24(7)10-2)43-30(45)16-12-17-31(46)47)35(49)41-28(18-22(3)4)21-39-25(8)34(48)44-32(23(5)6)36(50)40-20-26-14-11-15-27(38)19-26/h11,14-15,19,22-25,28-29,32-33,39H,9-10,12-13,16-18,20-21,38H2,1-8H3,(H,40,50)(H,41,49)(H,42,51)(H,43,45)(H,44,48)(H,46,47)/t24-,25-,28?,29-,32-,33?/m0/s1
• InChIKey: IUFPSTWBAIOGNP-UPWWDFRISA-N
• XLogP: 2.61
• TPSA: 220.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 70330087) is 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)C(NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCc1cccc(N)c1)C(C)C)CC(C)C.

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

The InChIKey is IUFPSTWBAIOGNP-UPWWDFRISA-N. The full InChI is InChI=1S/C37H63N7O7/c1-9-13-29(42-37(51)33(24(7)10-2)43-30(45)16-12-17-31(46)47)35(49)41-28(18-22(3)4)21-39-25(8)34(48)44-32(23(5)6)36(50)40-20-26-14-11-15-27(38)19-26/h11,14-15,19,22-25,28-29,32-33,39H,9-10,12-13,16-18,20-21,38H2,1-8H3,(H,40,50)(H,41,49)(H,42,51)(H,43,45)(H,44,48)(H,46,47)/t24-,25-,28?,29-,32-,33?/m0/s1.

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

5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 717.95 g/mol, XLogP of 2.61, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[(3-aminophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70330087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).