tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

C33H48N8O5 — CID 167383280

IUPACtert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESCC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1C[C@@H]2C(CNC(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C33H48N8O5/c1-21(40-19-25-24(26(25)20-40)18-35-31(45)46-32(2,3)4)17-22-7-9-23(10-8-22)41-12-11-27(37-30(41)44)36-29(43)39-15-13-38(14-16-39)28(42)33(5,6)34/h7-12,21,24-26H,13-20,34H2,1-6H3,(H,35,45)(H,36,37,43,44)/t21?,24?,25-,26+
InChIKeyTWMHNDFTLHDYFZ-ALEMFFOJSA-N
MW636.80 g/mol
LogP2.28
Rot. Bonds8

About tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 167383280) has the molecular formula C33H48N8O5 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
PubChem CID167383280
Molecular FormulaC33H48N8O5
Molecular Weight636.80 g/mol
Exact Mass636.37
IUPAC Nametert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESCC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1C[C@@H]2C(CNC(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C33H48N8O5/c1-21(40-19-25-24(26(25)20-40)18-35-31(45)46-32(2,3)4)17-22-7-9-23(10-8-22)41-12-11-27(37-30(41)44)36-29(43)39-15-13-38(14-16-39)28(42)33(5,6)34/h7-12,21,24-26H,13-20,34H2,1-6H3,(H,35,45)(H,36,37,43,44)/t21?,24?,25-,26+
InChIKeyTWMHNDFTLHDYFZ-ALEMFFOJSA-N
XLogP2.28
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.80
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516524
N-[1-[4-[(2R)-2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 167383568
N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 175862960
N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154998608
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 167383505
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(3-azabicyclo[3.1.0]hexan-6-ylmethylamino)propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006436
tert-butyl N-[[(1S,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 162516482
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(2,6-diazaspiro[3.3]heptan-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154998868
disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate
CID 175862866
N-[1-[4-[2-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006448
N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide
CID 154650828
N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 167383280) is tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1C[C@@H]2C(CNC(=O)OC(C)(C)C)[C@@H]2C1.
What is the InChIKey of tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The InChIKey is TWMHNDFTLHDYFZ-ALEMFFOJSA-N. The full InChI is InChI=1S/C33H48N8O5/c1-21(40-19-25-24(26(25)20-40)18-35-31(45)46-32(2,3)4)17-22-7-9-23(10-8-22)41-12-11-27(37-30(41)44)36-29(43)39-15-13-38(14-16-39)28(42)33(5,6)34/h7-12,21,24-26H,13-20,34H2,1-6H3,(H,35,45)(H,36,37,43,44)/t21?,24?,25-,26+.
What are the key properties of tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 636.80 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 167383280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).