[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate

C30H38N6O7 — CID 4599419

IUPAC[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C30H38N6O7/c1-17(2)24(32-4)28(39)36-22-15-19(27(38)33-18(3)26(31)37)16-23(42-29(40)34-20-11-7-5-8-12-20)25(22)43-30(41)35-21-13-9-6-10-14-21/h5-15,17-18,22-25,32H,16H2,1-4H3,(H2,31,37)(H,33,38)(H,34,40)(H,35,41)(H,36,39)
InChIKeyNSKJAZVQHRVGJY-UHFFFAOYSA-N
MW594.67 g/mol
LogP2.27
Rot. Bonds11

About [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate

[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate (PubChem CID 4599419) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
PubChem CID4599419
Molecular FormulaC30H38N6O7
Molecular Weight594.67 g/mol
Exact Mass594.28
IUPAC Name[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C30H38N6O7/c1-17(2)24(32-4)28(39)36-22-15-19(27(38)33-18(3)26(31)37)16-23(42-29(40)34-20-11-7-5-8-12-20)25(22)43-30(41)35-21-13-9-6-10-14-21/h5-15,17-18,22-25,32H,16H2,1-4H3,(H2,31,37)(H,33,38)(H,34,40)(H,35,41)(H,36,39)
InChIKeyNSKJAZVQHRVGJY-UHFFFAOYSA-N
XLogP2.27
TPSA189.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate (CID 4599419) is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The canonical SMILES for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate is CNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The InChIKey is NSKJAZVQHRVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-17(2)24(32-4)28(39)36-22-15-19(27(38)33-18(3)26(31)37)16-23(42-29(40)34-20-11-7-5-8-12-20)25(22)43-30(41)35-21-13-9-6-10-14-21/h5-15,17-18,22-25,32H,16H2,1-4H3,(H2,31,37)(H,33,38)(H,34,40)(H,35,41)(H,36,39).
What are the key properties of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate has a molecular weight of 594.67 g/mol, XLogP of 2.27, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[[3-methyl-2-(methylamino)butanoyl]amino]-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate is sourced from PubChem (CID 4599419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).