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

C29H40ClN5O4S — CID 138541236

IUPAC2-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
SMILESCOc1ccc(C(c2ccc(Cl)cc2)C(N)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1
InChIInChI=1S/C29H40ClN5O4S/c1-39-26-14-10-21(16-33-26)27(20-7-11-22(30)12-8-20)28(31)29(36)34-25-6-2-4-19(25)9-13-24-17-32-23-5-3-15-40(37,38)35(24)18-23/h7-8,10-12,14,16,19,23-25,27-28,32H,2-6,9,13,15,17-18,31H2,1H3,(H,34,36)/t19-,23-,24+,25+,27?,28?/m1/s1
InChIKeyOUWKLMIEEOPGPV-IOGPRTIOSA-N
MW590.19 g/mol
LogP3.03
Rot. Bonds9

About 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

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 (PubChem CID 138541236) has the molecular formula C29H40ClN5O4S and a molecular weight of 590.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138541236
Molecular FormulaC29H40ClN5O4S
Molecular Weight590.19 g/mol
Exact Mass589.25
IUPAC Name2-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
SMILESCOc1ccc(C(c2ccc(Cl)cc2)C(N)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1
InChIInChI=1S/C29H40ClN5O4S/c1-39-26-14-10-21(16-33-26)27(20-7-11-22(30)12-8-20)28(31)29(36)34-25-6-2-4-19(25)9-13-24-17-32-23-5-3-15-40(37,38)35(24)18-23/h7-8,10-12,14,16,19,23-25,27-28,32H,2-6,9,13,15,17-18,31H2,1H3,(H,34,36)/t19-,23-,24+,25+,27?,28?/m1/s1
InChIKeyOUWKLMIEEOPGPV-IOGPRTIOSA-N
XLogP3.03
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.19
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(c2ccc(Cl)cc2)C(N)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cn1.
What is the InChIKey of 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?
The InChIKey is OUWKLMIEEOPGPV-IOGPRTIOSA-N. The full InChI is InChI=1S/C29H40ClN5O4S/c1-39-26-14-10-21(16-33-26)27(20-7-11-22(30)12-8-20)28(31)29(36)34-25-6-2-4-19(25)9-13-24-17-32-23-5-3-15-40(37,38)35(24)18-23/h7-8,10-12,14,16,19,23-25,27-28,32H,2-6,9,13,15,17-18,31H2,1H3,(H,34,36)/t19-,23-,24+,25+,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 590.19 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138541236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).