(3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid

C19H30N6O8 — CID 59941998

About (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid

(3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid (PubChem CID 59941998) has the molecular formula C19H30N6O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid
• PubChem CID: 59941998
• Molecular Formula: C19H30N6O8
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.21
• IUPAC Name: (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O
• InChI: InChI=1S/C19H30N6O8/c1-9(2)14(17(31)32)24-15(29)10(7-13(27)28)6-11(26)8-25-16(30)12(23-19(25)33)4-3-5-22-18(20)21/h9-10,12,14H,3-8H2,1-2H3,(H,23,33)(H,24,29)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,12-,14-/m0/s1
• InChIKey: VIYYRFQZWFLSNL-JKOKRWQUSA-N
• XLogP: -1.76
• TPSA: 234.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid?

The IUPAC name of (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid (CID 59941998) is (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid.

What is the SMILES notation for (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid?

The canonical SMILES for (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O.

What is the InChIKey of (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid?

The InChIKey is VIYYRFQZWFLSNL-JKOKRWQUSA-N. The full InChI is InChI=1S/C19H30N6O8/c1-9(2)14(17(31)32)24-15(29)10(7-13(27)28)6-11(26)8-25-16(30)12(23-19(25)33)4-3-5-22-18(20)21/h9-10,12,14H,3-8H2,1-2H3,(H,23,33)(H,24,29)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,12-,14-/m0/s1.

What are the key properties of (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid?

(3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid has a molecular weight of 470.48 g/mol, XLogP of -1.76, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid is sourced from PubChem (CID 59941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).