[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

C31H31N5O6S2 — CID 88917647

IUPAC[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESCN(C)CCn1c(=O)c2cc(OC(=O)N(C)CCSSc3ccccn3)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C31H31N5O6S2/c1-34(2)8-9-36-29-22-14-26-27(41-18-40-26)15-24(22)33-16-23(29)20-12-19(17-37)25(13-21(20)30(36)38)42-31(39)35(3)10-11-43-44-28-6-4-5-7-32-28/h4-7,12-16,37H,8-11,17-18H2,1-3H3
InChIKeyPJJFHZOMXQJWDS-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.75
Rot. Bonds10

About [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (PubChem CID 88917647) has the molecular formula C31H31N5O6S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
PubChem CID88917647
Molecular FormulaC31H31N5O6S2
Molecular Weight633.75 g/mol
Exact Mass633.17
IUPAC Name[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESCN(C)CCn1c(=O)c2cc(OC(=O)N(C)CCSSc3ccccn3)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C31H31N5O6S2/c1-34(2)8-9-36-29-22-14-26-27(41-18-40-26)15-24(22)33-16-23(29)20-12-19(17-37)25(13-21(20)30(36)38)42-31(39)35(3)10-11-43-44-28-6-4-5-7-32-28/h4-7,12-16,37H,8-11,17-18H2,1-3H3
InChIKeyPJJFHZOMXQJWDS-UHFFFAOYSA-N
XLogP4.75
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The IUPAC name of [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (CID 88917647) is [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.
What is the SMILES notation for [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The canonical SMILES for [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is CN(C)CCn1c(=O)c2cc(OC(=O)N(C)CCSSc3ccccn3)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The InChIKey is PJJFHZOMXQJWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S2/c1-34(2)8-9-36-29-22-14-26-27(41-18-40-26)15-24(22)33-16-23(29)20-12-19(17-37)25(13-21(20)30(36)38)42-31(39)35(3)10-11-43-44-28-6-4-5-7-32-28/h4-7,12-16,37H,8-11,17-18H2,1-3H3.
What are the key properties of [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 88917647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).