(2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide

C37H64N12O13 — CID 118988438

About (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide

(2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide (PubChem CID 118988438) has the molecular formula C37H64N12O13 and a molecular weight of 884.99 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide
• PubChem CID: 118988438
• Molecular Formula: C37H64N12O13
• Molecular Weight: 884.99 g/mol
• Exact Mass: 884.47
• IUPAC Name: (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide
• SMILES: C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)[C@@H](C)O
• InChI: InChI=1S/C37H64N12O13/c1-6-10-29(56)41-15-8-7-11-23(33(59)48-27(18-51)35(61)47-26(17-50)20(3)52)46-32(58)24(12-9-16-42-37(39)40)45-31(57)19(2)43-36(62)30(21(4)53)49-34(60)25(44-22(5)54)13-14-28(38)55/h6,10,17,19-21,23-27,30,51-53H,7-9,11-16,18H2,1-5H3,(H2,38,55)(H,41,56)(H,43,62)(H,44,54)(H,45,57)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H4,39,40,42)/b10-6+/t19-,20+,21+,23-,24-,25-,26+,27-,30-/m0/s1
• InChIKey: VOPUTKSNXPWUAG-GZKZKYPSSA-N
• XLogP: -6.45
• TPSA: 418.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.99
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide (CID 118988438) is (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide is C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

The InChIKey is VOPUTKSNXPWUAG-GZKZKYPSSA-N. The full InChI is InChI=1S/C37H64N12O13/c1-6-10-29(56)41-15-8-7-11-23(33(59)48-27(18-51)35(61)47-26(17-50)20(3)52)46-32(58)24(12-9-16-42-37(39)40)45-31(57)19(2)43-36(62)30(21(4)53)49-34(60)25(44-22(5)54)13-14-28(38)55/h6,10,17,19-21,23-27,30,51-53H,7-9,11-16,18H2,1-5H3,(H2,38,55)(H,41,56)(H,43,62)(H,44,54)(H,45,57)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H4,39,40,42)/b10-6+/t19-,20+,21+,23-,24-,25-,26+,27-,30-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?

(2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide has a molecular weight of 884.99 g/mol, XLogP of -6.45, 30 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[(E)-but-2-enoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 118988438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).