tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate

C28H33N5O3S — CID 173150367

IUPACtert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(Cc1ccccc1)NC(=S)NNC(=O)c1nccc2ccccc12)C1CC1
InChIInChI=1S/C28H33N5O3S/c1-28(2,3)36-27(35)33(22-13-14-22)18-21(17-19-9-5-4-6-10-19)30-26(37)32-31-25(34)24-23-12-8-7-11-20(23)15-16-29-24/h4-12,15-16,21-22H,13-14,17-18H2,1-3H3,(H,31,34)(H2,30,32,37)
InChIKeyLRQNFNAPDZZTAG-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate (PubChem CID 173150367) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate
PubChem CID173150367
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(Cc1ccccc1)NC(=S)NNC(=O)c1nccc2ccccc12)C1CC1
InChIInChI=1S/C28H33N5O3S/c1-28(2,3)36-27(35)33(22-13-14-22)18-21(17-19-9-5-4-6-10-19)30-26(37)32-31-25(34)24-23-12-8-7-11-20(23)15-16-29-24/h4-12,15-16,21-22H,13-14,17-18H2,1-3H3,(H,31,34)(H2,30,32,37)
InChIKeyLRQNFNAPDZZTAG-UHFFFAOYSA-N
XLogP4.35
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea
CID 173150134
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
CID 124523787
methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 97030150
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
tert-butyl N-cyclopropyl-N-[2-[(2,2-dimethyl-3-phenylpropyl)amino]-2-oxoethyl]carbamate
CID 75511487
N-[(R)-(4-methoxyphenyl)-phenylmethyl]isoquinoline-1-carboxamide
CID 52786837
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate (CID 173150367) is tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)N(CC(Cc1ccccc1)NC(=S)NNC(=O)c1nccc2ccccc12)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate?
The InChIKey is LRQNFNAPDZZTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-28(2,3)36-27(35)33(22-13-14-22)18-21(17-19-9-5-4-6-10-19)30-26(37)32-31-25(34)24-23-12-8-7-11-20(23)15-16-29-24/h4-12,15-16,21-22H,13-14,17-18H2,1-3H3,(H,31,34)(H2,30,32,37).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate has a molecular weight of 519.67 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[(isoquinoline-1-carbonylamino)carbamothioylamino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 173150367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).