methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate

C31H43N5O6S — CID 138540795

IUPACmethyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccccc1)c1ccc(OC)nc1
InChIInChI=1S/C31H43N5O6S/c1-41-27-16-14-23(18-33-27)28(22-8-4-3-5-9-22)29(35-31(38)42-2)30(37)34-26-12-6-10-21(26)13-15-25-19-32-24-11-7-17-43(39,40)36(25)20-24/h3-5,8-9,14,16,18,21,24-26,28-29,32H,6-7,10-13,15,17,19-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,24-,25+,26+,28?,29?/m1/s1
InChIKeyCHXVLEIRJVPVMB-VZKOXRBKSA-N
MW613.78 g/mol
LogP2.78
Rot. Bonds10

About methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 138540795) has the molecular formula C31H43N5O6S and a molecular weight of 613.78 g/mol. Its IUPAC name is methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID138540795
Molecular FormulaC31H43N5O6S
Molecular Weight613.78 g/mol
Exact Mass613.29
IUPAC Namemethyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccccc1)c1ccc(OC)nc1
InChIInChI=1S/C31H43N5O6S/c1-41-27-16-14-23(18-33-27)28(22-8-4-3-5-9-22)29(35-31(38)42-2)30(37)34-26-12-6-10-21(26)13-15-25-19-32-24-11-7-17-43(39,40)36(25)20-24/h3-5,8-9,14,16,18,21,24-26,28-29,32H,6-7,10-13,15,17,19-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,24-,25+,26+,28?,29?/m1/s1
InChIKeyCHXVLEIRJVPVMB-VZKOXRBKSA-N
XLogP2.78
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 138540795) is methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccccc1)c1ccc(OC)nc1.
What is the InChIKey of methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CHXVLEIRJVPVMB-VZKOXRBKSA-N. The full InChI is InChI=1S/C31H43N5O6S/c1-41-27-16-14-23(18-33-27)28(22-8-4-3-5-9-22)29(35-31(38)42-2)30(37)34-26-12-6-10-21(26)13-15-25-19-32-24-11-7-17-43(39,40)36(25)20-24/h3-5,8-9,14,16,18,21,24-26,28-29,32H,6-7,10-13,15,17,19-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,24-,25+,26+,28?,29?/m1/s1.
What are the key properties of methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 138540795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).