2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid

C25H43N5O6 — CID 162889312

About 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid

2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 162889312) has the molecular formula C25H43N5O6 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
• PubChem CID: 162889312
• Molecular Formula: C25H43N5O6
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.32
• IUPAC Name: 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)NC(C(=O)NC1CCCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C)C(=O)O
• InChI: InChI=1S/C25H43N5O6/c1-7-16(6)21(24(34)35)30-25(36)29-20(15(4)5)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)
• InChIKey: MVRGGCMKXHTGLM-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid (CID 162889312) is 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC(C(=O)NC1CCCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C)C(=O)O.

What is the InChIKey of 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid?

The InChIKey is MVRGGCMKXHTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O6/c1-7-16(6)21(24(34)35)30-25(36)29-20(15(4)5)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36).

What are the key properties of 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid?

2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 509.65 g/mol, XLogP of 1.29, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 162889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).