(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C30H48N10O5S — CID 174162725

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174162725) has the molecular formula C30H48N10O5S and a molecular weight of 660.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 174162725
• Molecular Formula: C30H48N10O5S
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.35
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H48N10O5S/c1-18(2)36-21(12-8-14-34-29(32)33)25(41)39-23(16-20-17-35-30(46)37-20)27(43)38-22(11-6-7-13-31)26(42)40-24(28(44)45)15-19-9-4-3-5-10-19/h3-5,9-10,17-18,21-24,36H,6-8,11-16,31H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)(H4,32,33,34)(H2,35,37,46)/t21-,22+,23+,24+/m1/s1
• InChIKey: ZRNFPYIDUZMDRT-SBFWRKJZSA-N
• XLogP: -0.05
• TPSA: 258.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 174162725) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZRNFPYIDUZMDRT-SBFWRKJZSA-N. The full InChI is InChI=1S/C30H48N10O5S/c1-18(2)36-21(12-8-14-34-29(32)33)25(41)39-23(16-20-17-35-30(46)37-20)27(43)38-22(11-6-7-13-31)26(42)40-24(28(44)45)15-19-9-4-3-5-10-19/h3-5,9-10,17-18,21-24,36H,6-8,11-16,31H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)(H4,32,33,34)(H2,35,37,46)/t21-,22+,23+,24+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 660.85 g/mol, XLogP of -0.05, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174162725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).