benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate

C29H38N4O9S — CID 54569348

IUPACbenzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)CCNC(=O)COC1CCN(C(=O)OCc2ccccc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H38N4O9S/c1-2-40-28(36)25(32-43(38,39)24-11-7-4-8-12-24)19-31-26(34)13-16-30-27(35)21-41-23-14-17-33(18-15-23)29(37)42-20-22-9-5-3-6-10-22/h3-12,23,25,32H,2,13-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyZWDGVUJVOPCUNJ-UHFFFAOYSA-N
MW618.71 g/mol
LogP1.34
Rot. Bonds15

About benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate

benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 54569348) has the molecular formula C29H38N4O9S and a molecular weight of 618.71 g/mol. Its IUPAC name is benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID54569348
Molecular FormulaC29H38N4O9S
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC Namebenzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)CCNC(=O)COC1CCN(C(=O)OCc2ccccc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H38N4O9S/c1-2-40-28(36)25(32-43(38,39)24-11-7-4-8-12-24)19-31-26(34)13-16-30-27(35)21-41-23-14-17-33(18-15-23)29(37)42-20-22-9-5-3-6-10-22/h3-12,23,25,32H,2,13-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyZWDGVUJVOPCUNJ-UHFFFAOYSA-N
XLogP1.34
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 19067164
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
CID 22441989

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate (CID 54569348) is benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate is CCOC(=O)C(CNC(=O)CCNC(=O)COC1CCN(C(=O)OCc2ccccc2)CC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is ZWDGVUJVOPCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O9S/c1-2-40-28(36)25(32-43(38,39)24-11-7-4-8-12-24)19-31-26(34)13-16-30-27(35)21-41-23-14-17-33(18-15-23)29(37)42-20-22-9-5-3-6-10-22/h3-12,23,25,32H,2,13-21H2,1H3,(H,30,35)(H,31,34).
What are the key properties of benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 618.71 g/mol, XLogP of 1.34, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54569348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).