tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate

C31H32N6O6S — CID 58681915

IUPACtert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NS(=O)(=O)c4cccc5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C31H32N6O6S/c1-31(2,3)43-30(40)35-27(32)21-13-11-19(12-14-21)17-34-28(38)24-15-16-26-33-18-23(29(39)37(24)26)36-44(41,42)25-10-6-8-20-7-4-5-9-22(20)25/h4-14,18,24,36H,15-17H2,1-3H3,(H,34,38)(H2,32,35,40)/t24-/m0/s1
InChIKeyGVCAEKXOUQAWGZ-DEOSSOPVSA-N
MW616.70 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate

tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 58681915) has the molecular formula C31H32N6O6S and a molecular weight of 616.70 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID58681915
Molecular FormulaC31H32N6O6S
Molecular Weight616.70 g/mol
Exact Mass616.21
IUPAC Nametert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NS(=O)(=O)c4cccc5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C31H32N6O6S/c1-31(2,3)43-30(40)35-27(32)21-13-11-19(12-14-21)17-34-28(38)24-15-16-26-33-18-23(29(39)37(24)26)36-44(41,42)25-10-6-8-20-7-4-5-9-22(20)25/h4-14,18,24,36H,15-17H2,1-3H3,(H,34,38)(H2,32,35,40)/t24-/m0/s1
InChIKeyGVCAEKXOUQAWGZ-DEOSSOPVSA-N
XLogP3.64
TPSA174.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate
CID 178138358
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3,4-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171654948
tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 91868212
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171758135
(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 59901749
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137825
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3-morpholin-4-ylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171655023
3-amino-N-[(6-formamido-2-methyl-3-pyridinyl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-methoxy-2-methylpropane
CID 171655033
benzene;3-(cyclopropylmethylamino)-4-oxo-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137749
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate (CID 58681915) is tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NS(=O)(=O)c4cccc5ccccc45)c(=O)n32)cc1.
What is the InChIKey of tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is GVCAEKXOUQAWGZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32N6O6S/c1-31(2,3)43-30(40)35-27(32)21-13-11-19(12-14-21)17-34-28(38)24-15-16-26-33-18-23(29(39)37(24)26)36-44(41,42)25-10-6-8-20-7-4-5-9-22(20)25/h4-14,18,24,36H,15-17H2,1-3H3,(H,34,38)(H2,32,35,40)/t24-/m0/s1.
What are the key properties of tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 616.70 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 58681915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).