(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C37H68N10O7S — CID 10123373

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10123373) has the molecular formula C37H68N10O7S and a molecular weight of 797.08 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10123373
• Molecular Formula: C37H68N10O7S
• Molecular Weight: 797.08 g/mol
• Exact Mass: 796.50
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC
• InChI: InChI=1S/C37H68N10O7S/c1-9-15-25(43-31(49)26(18-21-55-8)44-34(52)29(22(5)10-2)42-24(7)48)32(50)46-30(23(6)11-3)35(53)45-27(16-13-19-41-37(38)39)36(54)47-20-14-17-28(47)33(51)40-12-4/h22-23,25-30H,9-21H2,1-8H3,(H,40,51)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H4,38,39,41)/t22-,23-,25-,26-,27-,28-,29+,30-/m0/s1
• InChIKey: XIJLBYVOFAGYAN-PYMXFWLNSA-N
• XLogP: 0.26
• TPSA: 259.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10123373) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is XIJLBYVOFAGYAN-PYMXFWLNSA-N. The full InChI is InChI=1S/C37H68N10O7S/c1-9-15-25(43-31(49)26(18-21-55-8)44-34(52)29(22(5)10-2)42-24(7)48)32(50)46-30(23(6)11-3)35(53)45-27(16-13-19-41-37(38)39)36(54)47-20-14-17-28(47)33(51)40-12-4/h22-23,25-30H,9-21H2,1-8H3,(H,40,51)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H4,38,39,41)/t22-,23-,25-,26-,27-,28-,29+,30-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 797.08 g/mol, XLogP of 0.26, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10123373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).