(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

C34H57N13O7S — CID 54350581

About (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 54350581) has the molecular formula C34H57N13O7S and a molecular weight of 791.98 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 54350581
• Molecular Formula: C34H57N13O7S
• Molecular Weight: 791.98 g/mol
• Exact Mass: 791.42
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS
• InChI: InChI=1S/C34H57N13O7S/c1-20(2)14-22(18-48)44-31(53)25(11-7-13-41-34(38)39)46-32(54)24(10-6-12-40-33(36)37)45-28(50)17-42-27(49)16-43-30(52)26(47-29(51)23(35)19-55)15-21-8-4-3-5-9-21/h3-5,8-9,18,20,22-26,55H,6-7,10-17,19,35H2,1-2H3,(H,42,49)(H,43,52)(H,44,53)(H,45,50)(H,46,54)(H,47,51)(H4,36,37,40)(H4,38,39,41)/t22-,23-,24-,25-,26-/m0/s1
• InChIKey: YMJZFMSEBLXZTP-LROMGURASA-N
• XLogP: -3.99
• TPSA: 346.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.98
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 54350581) is (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The InChIKey is YMJZFMSEBLXZTP-LROMGURASA-N. The full InChI is InChI=1S/C34H57N13O7S/c1-20(2)14-22(18-48)44-31(53)25(11-7-13-41-34(38)39)46-32(54)24(10-6-12-40-33(36)37)45-28(50)17-42-27(49)16-43-30(52)26(47-29(51)23(35)19-55)15-21-8-4-3-5-9-21/h3-5,8-9,18,20,22-26,55H,6-7,10-17,19,35H2,1-2H3,(H,42,49)(H,43,52)(H,44,53)(H,45,50)(H,46,54)(H,47,51)(H4,36,37,40)(H4,38,39,41)/t22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 791.98 g/mol, XLogP of -3.99, 26 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 54350581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).