2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid

C30H42N6O8S — CID 70087010

IUPAC2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCN(C(=O)OC(C)(C)C)CC2)C3=O)C(=O)O)cc1
InChIInChI=1S/C30H42N6O8S/c1-20-6-8-22(9-7-20)45(42,43)33-24(28(39)40)19-31-26(37)23-18-25-27(38)34(13-5-14-36(25)32-23)15-10-21-11-16-35(17-12-21)29(41)44-30(2,3)4/h6-9,18,21,24,33H,5,10-17,19H2,1-4H3,(H,31,37)(H,39,40)
InChIKeyNNTNPRLVKNNPSF-UHFFFAOYSA-N
MW646.77 g/mol
LogP2.24
Rot. Bonds10

About 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid

2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid (PubChem CID 70087010) has the molecular formula C30H42N6O8S and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
PubChem CID70087010
Molecular FormulaC30H42N6O8S
Molecular Weight646.77 g/mol
Exact Mass646.28
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCN(C(=O)OC(C)(C)C)CC2)C3=O)C(=O)O)cc1
InChIInChI=1S/C30H42N6O8S/c1-20-6-8-22(9-7-20)45(42,43)33-24(28(39)40)19-31-26(37)23-18-25-27(38)34(13-5-14-36(25)32-23)15-10-21-11-16-35(17-12-21)29(41)44-30(2,3)4/h6-9,18,21,24,33H,5,10-17,19H2,1-4H3,(H,31,37)(H,39,40)
InChIKeyNNTNPRLVKNNPSF-UHFFFAOYSA-N
XLogP2.24
TPSA180.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.77
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid
CID 70087935
(2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 139696376
(2R)-2-[(4-methylphenoxy)amino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid;sulfur monoxide
CID 160747475
(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 86752946
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
(2S)-2-(2-ethoxyethylsulfonylamino)-3-[[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]thieno[3,2-b]thiophene-5-carbonyl]amino]propanoic acid
CID 10770127
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 10580633

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid (CID 70087010) is 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCN(C(=O)OC(C)(C)C)CC2)C3=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The InChIKey is NNTNPRLVKNNPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O8S/c1-20-6-8-22(9-7-20)45(42,43)33-24(28(39)40)19-31-26(37)23-18-25-27(38)34(13-5-14-36(25)32-23)15-10-21-11-16-35(17-12-21)29(41)44-30(2,3)4/h6-9,18,21,24,33H,5,10-17,19H2,1-4H3,(H,31,37)(H,39,40).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid has a molecular weight of 646.77 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70087010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).