benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate

C29H29N3O3S — CID 54577513

IUPACbenzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)C(CCc2csc3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3S/c30-25-16-24(25)20-10-13-22(14-11-20)31-28(33)26(32-29(34)35-17-19-6-2-1-3-7-19)15-12-21-18-36-27-9-5-4-8-23(21)27/h1-11,13-14,18,24-26H,12,15-17,30H2,(H,31,33)(H,32,34)/t24-,25+,26?/m0/s1
InChIKeyMEUKJABSFDBHKI-LHJLODMPSA-N
MW499.64 g/mol
LogP5.58
Rot. Bonds9

About benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate

benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 54577513) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
PubChem CID54577513
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Namebenzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)C(CCc2csc3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3S/c30-25-16-24(25)20-10-13-22(14-11-20)31-28(33)26(32-29(34)35-17-19-6-2-1-3-7-19)15-12-21-18-36-27-9-5-4-8-23(21)27/h1-11,13-14,18,24-26H,12,15-17,30H2,(H,31,33)(H,32,34)/t24-,25+,26?/m0/s1
InChIKeyMEUKJABSFDBHKI-LHJLODMPSA-N
XLogP5.58
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
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benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
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benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
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benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
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(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
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benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
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benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
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CID 70792386
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate (CID 54577513) is benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate is N[C@@H]1C[C@H]1c1ccc(NC(=O)C(CCc2csc3ccccc23)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is MEUKJABSFDBHKI-LHJLODMPSA-N. The full InChI is InChI=1S/C29H29N3O3S/c30-25-16-24(25)20-10-13-22(14-11-20)31-28(33)26(32-29(34)35-17-19-6-2-1-3-7-19)15-12-21-18-36-27-9-5-4-8-23(21)27/h1-11,13-14,18,24-26H,12,15-17,30H2,(H,31,33)(H,32,34)/t24-,25+,26?/m0/s1.
What are the key properties of benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 499.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54577513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).