tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C37H39N5O3S — CID 67040887

IUPACtert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChIInChI=1S/C37H39N5O3S/c1-23(2)26-12-18-30-31(20-26)38-22-39-34(30)42-32-21-27(35(43)40-24(3)25-10-8-7-9-11-25)13-19-33(32)46-29-16-14-28(15-17-29)41-36(44)45-37(4,5)6/h7-24H,1-6H3,(H,40,43)(H,41,44)(H,38,39,42)/t24-/m0/s1
InChIKeyKXFDKGHLEOVRMJ-DEOSSOPVSA-N
MW633.82 g/mol
LogP9.49
Rot. Bonds9

About tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040887) has the molecular formula C37H39N5O3S and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
PubChem CID67040887
Molecular FormulaC37H39N5O3S
Molecular Weight633.82 g/mol
Exact Mass633.28
IUPAC Nametert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChIInChI=1S/C37H39N5O3S/c1-23(2)26-12-18-30-31(20-26)38-22-39-34(30)42-32-21-27(35(43)40-24(3)25-10-8-7-9-11-25)13-19-33(32)46-29-16-14-28(15-17-29)41-36(44)45-37(4,5)6/h7-24H,1-6H3,(H,40,43)(H,41,44)(H,38,39,42)/t24-/m0/s1
InChIKeyKXFDKGHLEOVRMJ-DEOSSOPVSA-N
XLogP9.49
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 67040887) is tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1.
What is the InChIKey of tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The InChIKey is KXFDKGHLEOVRMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H39N5O3S/c1-23(2)26-12-18-30-31(20-26)38-22-39-34(30)42-32-21-27(35(43)40-24(3)25-10-8-7-9-11-25)13-19-33(32)46-29-16-14-28(15-17-29)41-36(44)45-37(4,5)6/h7-24H,1-6H3,(H,40,43)(H,41,44)(H,38,39,42)/t24-/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 633.82 g/mol, XLogP of 9.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).