(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid

C19H33N7O6 — CID 59873395

About (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid

(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid (PubChem CID 59873395) has the molecular formula C19H33N7O6 and a molecular weight of 455.52 g/mol. Its IUPAC name is (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
• PubChem CID: 59873395
• Molecular Formula: C19H33N7O6
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.25
• IUPAC Name: (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
• SMILES: CC(C)CC(C)NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O
• InChI: InChI=1S/C19H33N7O6/c1-10(2)7-11(3)23-16(30)13(8-15(28)29)24-14(27)9-26-17(31)12(25-19(26)32)5-4-6-22-18(20)21/h10-13H,4-9H2,1-3H3,(H,23,30)(H,24,27)(H,25,32)(H,28,29)(H4,20,21,22)/t11?,12-,13-/m0/s1
• InChIKey: BGWAWWYSSHKLRO-SPOOISQMSA-N
• XLogP: -1.53
• TPSA: 209.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid (CID 59873395) is (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid is CC(C)CC(C)NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O.

What is the InChIKey of (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid?

The InChIKey is BGWAWWYSSHKLRO-SPOOISQMSA-N. The full InChI is InChI=1S/C19H33N7O6/c1-10(2)7-11(3)23-16(30)13(8-15(28)29)24-14(27)9-26-17(31)12(25-19(26)32)5-4-6-22-18(20)21/h10-13H,4-9H2,1-3H3,(H,23,30)(H,24,27)(H,25,32)(H,28,29)(H4,20,21,22)/t11?,12-,13-/m0/s1.

What are the key properties of (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid?

(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid has a molecular weight of 455.52 g/mol, XLogP of -1.53, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59873395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).