(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one

C32H50ClN3O4S — CID 147228375

IUPAC(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one
SMILESCOC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)C[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C32H50ClN3O4S/c1-40-29-16-11-24(12-17-29)31(23-8-13-26(33)14-9-23)32(34)30(37)19-25-6-3-2-5-22(25)10-15-28-20-35-27-7-4-18-41(38,39)36(28)21-27/h8-9,13-14,22,24-25,27-29,31-32,35H,2-7,10-12,15-21,34H2,1H3/t22-,24?,25-,27-,28+,29?,31+,32-/m1/s1
InChIKeyCIKMJZZCLPVIOT-KBERMQKLSA-N
MW608.29 g/mol
LogP5.27
Rot. Bonds10

About (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one

(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one (PubChem CID 147228375) has the molecular formula C32H50ClN3O4S and a molecular weight of 608.29 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one
PubChem CID147228375
Molecular FormulaC32H50ClN3O4S
Molecular Weight608.29 g/mol
Exact Mass607.32
IUPAC Name(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one
SMILESCOC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)C[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C32H50ClN3O4S/c1-40-29-16-11-24(12-17-29)31(23-8-13-26(33)14-9-23)32(34)30(37)19-25-6-3-2-5-22(25)10-15-28-20-35-27-7-4-18-41(38,39)36(28)21-27/h8-9,13-14,22,24-25,27-29,31-32,35H,2-7,10-12,15-21,34H2,1H3/t22-,24?,25-,27-,28+,29?,31+,32-/m1/s1
InChIKeyCIKMJZZCLPVIOT-KBERMQKLSA-N
XLogP5.27
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.29
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluorophenyl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanamide
CID 123280529
2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide
CID 123625802
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
CID 148762100
(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide
CID 138547178
2-amino-N-[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxobutan-2-yl]-2-methylpropanamide
CID 160526365
(3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one
CID 158477530
methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
CID 159696464
[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
CID 138540980
2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138541236
[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
CID 126664526
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
CID 138547011
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
CID 126664395

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one?
The IUPAC name of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one (CID 147228375) is (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one is COC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)C[C@H]2CCCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one?
The InChIKey is CIKMJZZCLPVIOT-KBERMQKLSA-N. The full InChI is InChI=1S/C32H50ClN3O4S/c1-40-29-16-11-24(12-17-29)31(23-8-13-26(33)14-9-23)32(34)30(37)19-25-6-3-2-5-22(25)10-15-28-20-35-27-7-4-18-41(38,39)36(28)21-27/h8-9,13-14,22,24-25,27-29,31-32,35H,2-7,10-12,15-21,34H2,1H3/t22-,24?,25-,27-,28+,29?,31+,32-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one?
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one has a molecular weight of 608.29 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(4-chlorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-(4-methoxycyclohexyl)butan-2-one is sourced from PubChem (CID 147228375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).