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

C35H59N7O6S — CID 143138701

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

5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 143138701) has the molecular formula C35H59N7O6S and a molecular weight of 705.97 g/mol. Its IUPAC name is 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 143138701
• Molecular Formula: C35H59N7O6S
• Molecular Weight: 705.97 g/mol
• Exact Mass: 705.42
• IUPAC Name: 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)CCCC(=O)O)C(=O)NCC(=S)NC(CN[C@@H](C)C(=O)NC(C(=O)NCc1cccc(CN)c1)C(C)C)CC(C)C
• InChI: InChI=1S/C35H59N7O6S/c1-8-23(6)32(41-28(43)13-10-14-30(44)45)35(48)39-20-29(49)40-27(15-21(2)3)19-37-24(7)33(46)42-31(22(4)5)34(47)38-18-26-12-9-11-25(16-26)17-36/h9,11-12,16,21-24,27,31-32,37H,8,10,13-15,17-20,36H2,1-7H3,(H,38,47)(H,39,48)(H,40,49)(H,41,43)(H,42,46)(H,44,45)/t23-,24-,27?,31?,32?/m0/s1
• InChIKey: HYOVVPGSLVSKDW-FTVHMNNCSA-N
• XLogP: 2.11
• TPSA: 203.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.97
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 143138701) is 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is HYOVVPGSLVSKDW-FTVHMNNCSA-N. The full InChI is InChI=1S/C35H59N7O6S/c1-8-23(6)32(41-28(43)13-10-14-30(44)45)35(48)39-20-29(49)40-27(15-21(2)3)19-37-24(7)33(46)42-31(22(4)5)34(47)38-18-26-12-9-11-25(16-26)17-36/h9,11-12,16,21-24,27,31-32,37H,8,10,13-15,17-20,36H2,1-7H3,(H,38,47)(H,39,48)(H,40,49)(H,41,43)(H,42,46)(H,44,45)/t23-,24-,27?,31?,32?/m0/s1.

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

5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 705.97 g/mol, XLogP of 2.11, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-1-[[2-[[1-[[(2S)-1-[[1-[[3-(aminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-sulfanylideneethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 143138701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).