tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H35N5O4 — CID 90955518

IUPACtert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(37)33-23(17-19-8-5-4-6-9-19)27(36)34-15-7-10-24(34)26(35)32-18-20-11-12-22-21(16-20)13-14-31-25(22)30/h4-6,8-9,11-14,16,23-24H,7,10,15,17-18H2,1-3H3,(H2,30,31)(H,32,35)(H,33,37)/t23-,24?/m1/s1
InChIKeyCSDOZTLCXKJPHA-MIHMCVIASA-N
MW517.63 g/mol
LogP3.56
Rot. Bonds7

About tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90955518) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90955518
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Nametert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(37)33-23(17-19-8-5-4-6-9-19)27(36)34-15-7-10-24(34)26(35)32-18-20-11-12-22-21(16-20)13-14-31-25(22)30/h4-6,8-9,11-14,16,23-24H,7,10,15,17-18H2,1-3H3,(H2,30,31)(H,32,35)(H,33,37)/t23-,24?/m1/s1
InChIKeyCSDOZTLCXKJPHA-MIHMCVIASA-N
XLogP3.56
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R)-2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 54572064
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91593167
methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792
benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 54339679
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
tert-butyl N-[(2S)-1-[[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 156649308
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
2-[[1-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 70238012
(2S)-1-[2-acetamido-2-(2-chlorophenyl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 54545825
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90955518) is tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CSDOZTLCXKJPHA-MIHMCVIASA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)38-28(37)33-23(17-19-8-5-4-6-9-19)27(36)34-15-7-10-24(34)26(35)32-18-20-11-12-22-21(16-20)13-14-31-25(22)30/h4-6,8-9,11-14,16,23-24H,7,10,15,17-18H2,1-3H3,(H2,30,31)(H,32,35)(H,33,37)/t23-,24?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90955518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).