(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

C24H39N5O6 — CID 132561077

About (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 132561077) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 132561077
• Molecular Formula: C24H39N5O6
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1C/C=C/CNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O
• InChI: InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7-8,10-11,13-17,19-20H,9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b8-7+,11-10+/t16-,17+,19+,20+/m1/s1
• InChIKey: CFRYMEAZTMDQML-PGKQEMIDSA-N
• XLogP: 0.68
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 132561077) is (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1C/C=C/CNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is CFRYMEAZTMDQML-PGKQEMIDSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7-8,10-11,13-17,19-20H,9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b8-7+,11-10+/t16-,17+,19+,20+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 493.61 g/mol, XLogP of 0.68, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 132561077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).