[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid

C35H40N8O7 — CID 68516677

IUPAC[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid
SMILESCn1ncc(NC(=O)[C@H](CCNC(=O)OC(C)(C)C)N=C(NC(=O)O)NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H40N8O7/c1-34(2,3)50-33(49)36-21-20-26(39-30(40-31(45)46)41-32(47)48)29(44)38-27-22-37-43(4)28(27)42-35(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26,42H,20-21H2,1-4H3,(H,36,49)(H,38,44)(H,45,46)(H,47,48)(H2,39,40,41)/t26-/m0/s1
InChIKeyZAJHIOIJUKZGND-SANMLTNESA-N
MW684.75 g/mol
LogP4.94
Rot. Bonds11

About [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid

[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid (PubChem CID 68516677) has the molecular formula C35H40N8O7 and a molecular weight of 684.75 g/mol. Its IUPAC name is [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid
PubChem CID68516677
Molecular FormulaC35H40N8O7
Molecular Weight684.75 g/mol
Exact Mass684.30
IUPAC Name[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid
SMILESCn1ncc(NC(=O)[C@H](CCNC(=O)OC(C)(C)C)N=C(NC(=O)O)NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H40N8O7/c1-34(2,3)50-33(49)36-21-20-26(39-30(40-31(45)46)41-32(47)48)29(44)38-27-22-37-43(4)28(27)42-35(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26,42H,20-21H2,1-4H3,(H,36,49)(H,38,44)(H,45,46)(H,47,48)(H2,39,40,41)/t26-/m0/s1
InChIKeyZAJHIOIJUKZGND-SANMLTNESA-N
XLogP4.94
TPSA208.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 54.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
CID 86597895
2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate
CID 90711748
tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 86593410
carbamic acid;2-(methylamino)-N-[1-methyl-5-(tritylamino)pyrazol-4-yl]acetamide
CID 69464866
2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid
CID 87990318
[[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid
CID 87481939
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
CID 134499343
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 86597893
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197

Frequently Asked Questions

What is the IUPAC name of [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid?
The IUPAC name of [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid (CID 68516677) is [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid is Cn1ncc(NC(=O)[C@H](CCNC(=O)OC(C)(C)C)N=C(NC(=O)O)NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid?
The InChIKey is ZAJHIOIJUKZGND-SANMLTNESA-N. The full InChI is InChI=1S/C35H40N8O7/c1-34(2,3)50-33(49)36-21-20-26(39-30(40-31(45)46)41-32(47)48)29(44)38-27-22-37-43(4)28(27)42-35(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26,42H,20-21H2,1-4H3,(H,36,49)(H,38,44)(H,45,46)(H,47,48)(H2,39,40,41)/t26-/m0/s1.
What are the key properties of [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid?
[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid has a molecular weight of 684.75 g/mol, XLogP of 4.94, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 68516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).