(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide

C28H53N9O6 — CID 58307904

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 58307904) has the molecular formula C28H53N9O6 and a molecular weight of 611.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide
• PubChem CID: 58307904
• Molecular Formula: C28H53N9O6
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.41
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide
• SMILES: CC[C@H](C)[C@H](NN[C@H](C=O)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)CC
• InChI: InChI=1S/C28H53N9O6/c1-7-16(4)21(14-38)35-26(42)20(13-23(29)40)34-25(41)19(11-10-12-32-28(30)31)33-27(43)24(18(6)9-3)37-36-22(15-39)17(5)8-2/h14-22,24,36-37H,7-13H2,1-6H3,(H2,29,40)(H,33,43)(H,34,41)(H,35,42)(H4,30,31,32)/t16-,17-,18-,19-,20-,21+,22+,24-/m0/s1
• InChIKey: NIVZOCDJXSGGLS-ZNHRAAINSA-N
• XLogP: -1.26
• TPSA: 252.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide (CID 58307904) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide is CC[C@H](C)[C@H](NN[C@H](C=O)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide?

The InChIKey is NIVZOCDJXSGGLS-ZNHRAAINSA-N. The full InChI is InChI=1S/C28H53N9O6/c1-7-16(4)21(14-38)35-26(42)20(13-23(29)40)34-25(41)19(11-10-12-32-28(30)31)33-27(43)24(18(6)9-3)37-36-22(15-39)17(5)8-2/h14-22,24,36-37H,7-13H2,1-6H3,(H2,29,40)(H,33,43)(H,34,41)(H,35,42)(H4,30,31,32)/t16-,17-,18-,19-,20-,21+,22+,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 611.79 g/mol, XLogP of -1.26, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 58307904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).