[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate

C28H36BrN5O7 — CID 7134240

IUPAC[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1OC(=O)NCC=C
InChIInChI=1S/C28H36BrN5O7/c1-5-11-31-27(38)40-22-15-17(25(36)34-21(24(30)35)13-16(3)4)14-20(23(22)41-28(39)32-12-6-2)33-26(37)18-9-7-8-10-19(18)29/h5-10,14,16,20-23H,1-2,11-13,15H2,3-4H3,(H2,30,35)(H,31,38)(H,32,39)(H,33,37)(H,34,36)/t20-,21-,22?,23-/m1/s1
InChIKeyKABFNEKTQHELJD-KYYKXEFOSA-N
MW634.53 g/mol
LogP2.46
Rot. Bonds13

About [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate

[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate (PubChem CID 7134240) has the molecular formula C28H36BrN5O7 and a molecular weight of 634.53 g/mol. Its IUPAC name is [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate
PubChem CID7134240
Molecular FormulaC28H36BrN5O7
Molecular Weight634.53 g/mol
Exact Mass633.18
IUPAC Name[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1OC(=O)NCC=C
InChIInChI=1S/C28H36BrN5O7/c1-5-11-31-27(38)40-22-15-17(25(36)34-21(24(30)35)13-16(3)4)14-20(23(22)41-28(39)32-12-6-2)33-26(37)18-9-7-8-10-19(18)29/h5-10,14,16,20-23H,1-2,11-13,15H2,3-4H3,(H2,30,35)(H,31,38)(H,32,39)(H,33,37)(H,34,36)/t20-,21-,22?,23-/m1/s1
InChIKeyKABFNEKTQHELJD-KYYKXEFOSA-N
XLogP2.46
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.53
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The IUPAC name of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate (CID 7134240) is [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate is C=CCNC(=O)OC1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1OC(=O)NCC=C.
What is the InChIKey of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
The InChIKey is KABFNEKTQHELJD-KYYKXEFOSA-N. The full InChI is InChI=1S/C28H36BrN5O7/c1-5-11-31-27(38)40-22-15-17(25(36)34-21(24(30)35)13-16(3)4)14-20(23(22)41-28(39)32-12-6-2)33-26(37)18-9-7-8-10-19(18)29/h5-10,14,16,20-23H,1-2,11-13,15H2,3-4H3,(H2,30,35)(H,31,38)(H,32,39)(H,33,37)(H,34,36)/t20-,21-,22?,23-/m1/s1.
What are the key properties of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate?
[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate has a molecular weight of 634.53 g/mol, XLogP of 2.46, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 7134240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).