5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide

C29H43N9O7 — CID 146429217

About 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide

5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide (PubChem CID 146429217) has the molecular formula C29H43N9O7 and a molecular weight of 629.72 g/mol. Its IUPAC name is 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide
• PubChem CID: 146429217
• Molecular Formula: C29H43N9O7
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.33
• IUPAC Name: 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide
• SMILES: CNC(CCCNC(N)=O)C(=O)Nc1ccc(CNC(=O)C(Cc2nnco2)NC(=O)C(C)C(OC)C2CCCN2C=O)cc1
• InChI: InChI=1S/C29H43N9O7/c1-18(25(44-3)23-7-5-13-38(23)17-39)26(40)36-22(14-24-37-34-16-45-24)27(41)33-15-19-8-10-20(11-9-19)35-28(42)21(31-2)6-4-12-32-29(30)43/h8-11,16-18,21-23,25,31H,4-7,12-15H2,1-3H3,(H,33,41)(H,35,42)(H,36,40)(H3,30,32,43)
• InChIKey: PLSRKPZEZUWWCY-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 222.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide?

The IUPAC name of 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide (CID 146429217) is 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide.

What is the SMILES notation for 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide?

The canonical SMILES for 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide is CNC(CCCNC(N)=O)C(=O)Nc1ccc(CNC(=O)C(Cc2nnco2)NC(=O)C(C)C(OC)C2CCCN2C=O)cc1.

What is the InChIKey of 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide?

The InChIKey is PLSRKPZEZUWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N9O7/c1-18(25(44-3)23-7-5-13-38(23)17-39)26(40)36-22(14-24-37-34-16-45-24)27(41)33-15-19-8-10-20(11-9-19)35-28(42)21(31-2)6-4-12-32-29(30)43/h8-11,16-18,21-23,25,31H,4-7,12-15H2,1-3H3,(H,33,41)(H,35,42)(H,36,40)(H3,30,32,43).

What are the key properties of 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide?

5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide has a molecular weight of 629.72 g/mol, XLogP of -0.34, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(carbamoylamino)-N-[4-[[[2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]-3-(1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]phenyl]-2-(methylamino)pentanamide is sourced from PubChem (CID 146429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).