1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate

C27H30N4O5 — CID 131635637

IUPAC1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCC(CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc3cc(OC)c(OC)cc3c2)c1
InChIInChI=1S/C27H30N4O5/c1-5-23(11-12-28)36-27(33)29-17(2)18-7-6-8-21(13-18)30-26(32)31-22-10-9-19-15-24(34-3)25(35-4)16-20(19)14-22/h6-10,13-17,23H,5,11H2,1-4H3,(H,29,33)(H2,30,31,32)/t17-,23?/m0/s1
InChIKeyCUALRBGBFLPCON-NVHKAFQKSA-N
MW490.56 g/mol
LogP5.98
Rot. Bonds9

About 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate

1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate (PubChem CID 131635637) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate
PubChem CID131635637
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCC(CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc3cc(OC)c(OC)cc3c2)c1
InChIInChI=1S/C27H30N4O5/c1-5-23(11-12-28)36-27(33)29-17(2)18-7-6-8-21(13-18)30-26(32)31-22-10-9-19-15-24(34-3)25(35-4)16-20(19)14-22/h6-10,13-17,23H,5,11H2,1-4H3,(H,29,33)(H2,30,31,32)/t17-,23?/m0/s1
InChIKeyCUALRBGBFLPCON-NVHKAFQKSA-N
XLogP5.98
TPSA121.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate?
The IUPAC name of 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate (CID 131635637) is 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate is CCC(CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc3cc(OC)c(OC)cc3c2)c1.
What is the InChIKey of 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate?
The InChIKey is CUALRBGBFLPCON-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-5-23(11-12-28)36-27(33)29-17(2)18-7-6-8-21(13-18)30-26(32)31-22-10-9-19-15-24(34-3)25(35-4)16-20(19)14-22/h6-10,13-17,23H,5,11H2,1-4H3,(H,29,33)(H2,30,31,32)/t17-,23?/m0/s1.
What are the key properties of 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate?
1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobutan-2-yl N-[(1S)-1-[3-[(6,7-dimethoxynaphthalen-2-yl)carbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 131635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).