tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate

C31H39BrN4O8S — CID 10580633

IUPACtert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyGMOUMSVEKLNYNW-VWLOTQADSA-N
MW707.64 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 10580633) has the molecular formula C31H39BrN4O8S and a molecular weight of 707.64 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID10580633
Molecular FormulaC31H39BrN4O8S
Molecular Weight707.64 g/mol
Exact Mass706.17
IUPAC Nametert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyGMOUMSVEKLNYNW-VWLOTQADSA-N
XLogP4.60
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 18330142
(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-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 70044479
N-[2-(benzenesulfonamido)propyl]-5-(piperidin-4-ylmethoxy)-1H-indole-2-carboxamide
CID 20666014
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 67720883
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 54569348
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate (CID 10580633) is tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is GMOUMSVEKLNYNW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 707.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10580633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).