(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide

C31H54N12O10 — CID 134826526

About (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide (PubChem CID 134826526) has the molecular formula C31H54N12O10 and a molecular weight of 754.85 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 134826526
• Molecular Formula: C31H54N12O10
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.41
• IUPAC Name: (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C31H54N12O10/c1-5-14(2)23(42-28(51)19(8-10-20(32)45)41-26(49)15(3)38-27(50)18-9-11-21(46)40-18)30(53)43-24(16(4)44)29(52)37-13-22(47)39-17(25(33)48)7-6-12-36-31(34)35/h14-19,23-24,44H,5-13H2,1-4H3,(H2,32,45)(H2,33,48)(H,37,52)(H,38,50)(H,39,47)(H,40,46)(H,41,49)(H,42,51)(H,43,53)(H4,34,35,36)/t14-,15-,16+,17-,18-,19-,23-,24-/m0/s1
• InChIKey: CNMOXFITBBNPMA-AXBJZFDUSA-N
• XLogP: -5.94
• TPSA: 374.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide (CID 134826526) is (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is CNMOXFITBBNPMA-AXBJZFDUSA-N. The full InChI is InChI=1S/C31H54N12O10/c1-5-14(2)23(42-28(51)19(8-10-20(32)45)41-26(49)15(3)38-27(50)18-9-11-21(46)40-18)30(53)43-24(16(4)44)29(52)37-13-22(47)39-17(25(33)48)7-6-12-36-31(34)35/h14-19,23-24,44H,5-13H2,1-4H3,(H2,32,45)(H2,33,48)(H,37,52)(H,38,50)(H,39,47)(H,40,46)(H,41,49)(H,42,51)(H,43,53)(H4,34,35,36)/t14-,15-,16+,17-,18-,19-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide?

(2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 754.85 g/mol, XLogP of -5.94, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 134826526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).