(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

C24H49N13O4 — CID 58560066

About (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (PubChem CID 58560066) has the molecular formula C24H49N13O4 and a molecular weight of 583.74 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• PubChem CID: 58560066
• Molecular Formula: C24H49N13O4
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.40
• IUPAC Name: (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN=C(N)N)C(C)C
• InChI: InChI=1S/C24H49N13O4/c1-14(2)18(37-20(40)17(35-15(3)38)9-7-13-34-24(29)30)21(41)36-16(8-6-12-33-23(27)28)19(39)31-10-4-5-11-32-22(25)26/h14,16-18H,4-13H2,1-3H3,(H,31,39)(H,35,38)(H,36,41)(H,37,40)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/t16-,17-,18?/m0/s1
• InChIKey: ZBPPIAVUMMDUCS-UBFHEZILSA-N
• XLogP: -3.61
• TPSA: 309.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	7

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)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (CID 58560066) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN=C(N)N)C(C)C.

What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The InChIKey is ZBPPIAVUMMDUCS-UBFHEZILSA-N. The full InChI is InChI=1S/C24H49N13O4/c1-14(2)18(37-20(40)17(35-15(3)38)9-7-13-34-24(29)30)21(41)36-16(8-6-12-33-23(27)28)19(39)31-10-4-5-11-32-22(25)26/h14,16-18H,4-13H2,1-3H3,(H,31,39)(H,35,38)(H,36,41)(H,37,40)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/t16-,17-,18?/m0/s1.

What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide has a molecular weight of 583.74 g/mol, XLogP of -3.61, 20 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 58560066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).