[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate

C31H43N3O5 — CID 146718476

IUPAC[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate
SMILESCC(C)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C31H43N3O5/c1-21(2)17-26(11-8-16-33-30(32)37)28(35)19-24-12-14-25(15-13-24)20-39-31(38)34-27(29(36)22(3)4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,21-22,26-27H,8,11,16-20H2,1-4H3,(H,34,38)(H3,32,33,37)
InChIKeyRELBIKNPGPGPDV-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.97
Rot. Bonds16

About [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate

[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate (PubChem CID 146718476) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate.

Molecular Properties

Compound Name[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate
PubChem CID146718476
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate
SMILESCC(C)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C31H43N3O5/c1-21(2)17-26(11-8-16-33-30(32)37)28(35)19-24-12-14-25(15-13-24)20-39-31(38)34-27(29(36)22(3)4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,21-22,26-27H,8,11,16-20H2,1-4H3,(H,34,38)(H3,32,33,37)
InChIKeyRELBIKNPGPGPDV-UHFFFAOYSA-N
XLogP4.97
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The IUPAC name of [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate (CID 146718476) is [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate.
What is the SMILES notation for [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The canonical SMILES for [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate is CC(C)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)NC(Cc2ccccc2)C(=O)C(C)C)cc1.
What is the InChIKey of [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The InChIKey is RELBIKNPGPGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-21(2)17-26(11-8-16-33-30(32)37)28(35)19-24-12-14-25(15-13-24)20-39-31(38)34-27(29(36)22(3)4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,21-22,26-27H,8,11,16-20H2,1-4H3,(H,34,38)(H3,32,33,37).
What are the key properties of [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate?
[4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate has a molecular weight of 537.70 g/mol, XLogP of 4.97, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(carbamoylamino)propyl]-5-methyl-2-oxohexyl]phenyl]methyl N-(4-methyl-3-oxo-1-phenylpentan-2-yl)carbamate is sourced from PubChem (CID 146718476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).