5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid

C41H55N3O11S — CID 87950869

IUPAC5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid
SMILESCC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(Cc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C41H55N3O11S/c1-26(2)30(22-34(46)43-54-24-28-16-12-9-13-17-28)37(50)42-31(23-35(47)48)36(49)32(20-27-14-10-8-11-15-27)44(38(51)55-39(3,4)5)56(52,53)25-41-19-18-29(21-33(41)45)40(41,6)7/h8-17,26,29-32H,18-25H2,1-7H3,(H,42,50)(H,43,46)(H,47,48)
InChIKeyDKQMEAWSSWNWAR-UHFFFAOYSA-N
MW797.97 g/mol
LogP5.00
Rot. Bonds18

About 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid

5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid (PubChem CID 87950869) has the molecular formula C41H55N3O11S and a molecular weight of 797.97 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid
PubChem CID87950869
Molecular FormulaC41H55N3O11S
Molecular Weight797.97 g/mol
Exact Mass797.36
IUPAC Name5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid
SMILESCC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(Cc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C41H55N3O11S/c1-26(2)30(22-34(46)43-54-24-28-16-12-9-13-17-28)37(50)42-31(23-35(47)48)36(49)32(20-27-14-10-8-11-15-27)44(38(51)55-39(3,4)5)56(52,53)25-41-19-18-29(21-33(41)45)40(41,6)7/h8-17,26,29-32H,18-25H2,1-7H3,(H,42,50)(H,43,46)(H,47,48)
InChIKeyDKQMEAWSSWNWAR-UHFFFAOYSA-N
XLogP5.00
TPSA202.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid?
The IUPAC name of 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid (CID 87950869) is 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid.
What is the SMILES notation for 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid?
The canonical SMILES for 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid is CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(Cc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid?
The InChIKey is DKQMEAWSSWNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O11S/c1-26(2)30(22-34(46)43-54-24-28-16-12-9-13-17-28)37(50)42-31(23-35(47)48)36(49)32(20-27-14-10-8-11-15-27)44(38(51)55-39(3,4)5)56(52,53)25-41-19-18-29(21-33(41)45)40(41,6)7/h8-17,26,29-32H,18-25H2,1-7H3,(H,42,50)(H,43,46)(H,47,48).
What are the key properties of 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid?
5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid has a molecular weight of 797.97 g/mol, XLogP of 5.00, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoic acid is sourced from PubChem (CID 87950869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).