(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide

C32H41N3O3S2 — CID 16746792

IUPAC(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide
SMILESCCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@@H](NC(=O)/C=C/N1CCC(=O)C1)SCc1ccccc1)CC1(CCCC1)S2
InChIInChI=1S/C32H41N3O3S2/c1-2-23-10-11-29-26(18-23)27(19-32(40-29)14-6-7-15-32)33-20-28(37)31(39-22-24-8-4-3-5-9-24)34-30(38)13-17-35-16-12-25(36)21-35/h3-5,8-11,13,17-18,27-28,31,33,37H,2,6-7,12,14-16,19-22H2,1H3,(H,34,38)/b17-13+/t27-,28-,31+/m1/s1
InChIKeyWEJRAQXEWGLYHP-WBGSAUDBSA-N
MW579.83 g/mol
LogP5.21
Rot. Bonds11

About (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide

(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide (PubChem CID 16746792) has the molecular formula C32H41N3O3S2 and a molecular weight of 579.83 g/mol. Its IUPAC name is (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide
PubChem CID16746792
Molecular FormulaC32H41N3O3S2
Molecular Weight579.83 g/mol
Exact Mass579.26
IUPAC Name(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide
SMILESCCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@@H](NC(=O)/C=C/N1CCC(=O)C1)SCc1ccccc1)CC1(CCCC1)S2
InChIInChI=1S/C32H41N3O3S2/c1-2-23-10-11-29-26(18-23)27(19-32(40-29)14-6-7-15-32)33-20-28(37)31(39-22-24-8-4-3-5-9-24)34-30(38)13-17-35-16-12-25(36)21-35/h3-5,8-11,13,17-18,27-28,31,33,37H,2,6-7,12,14-16,19-22H2,1H3,(H,34,38)/b17-13+/t27-,28-,31+/m1/s1
InChIKeyWEJRAQXEWGLYHP-WBGSAUDBSA-N
XLogP5.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide (CID 16746792) is (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide is CCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@@H](NC(=O)/C=C/N1CCC(=O)C1)SCc1ccccc1)CC1(CCCC1)S2.
What is the InChIKey of (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide?
The InChIKey is WEJRAQXEWGLYHP-WBGSAUDBSA-N. The full InChI is InChI=1S/C32H41N3O3S2/c1-2-23-10-11-29-26(18-23)27(19-32(40-29)14-6-7-15-32)33-20-28(37)31(39-22-24-8-4-3-5-9-24)34-30(38)13-17-35-16-12-25(36)21-35/h3-5,8-11,13,17-18,27-28,31,33,37H,2,6-7,12,14-16,19-22H2,1H3,(H,34,38)/b17-13+/t27-,28-,31+/m1/s1.
What are the key properties of (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide?
(E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide has a molecular weight of 579.83 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclopentane]-4-yl]amino]-2-hydroxypropyl]-3-(3-oxopyrrolidin-1-yl)prop-2-enamide is sourced from PubChem (CID 16746792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).