[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate

C29H32N4O10S — CID 89012946

IUPAC[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate
SMILESCCn1c(=O)c2cc(OC(=O)N(C)CCNC(=O)CCCOS(C)(=O)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C29H32N4O10S/c1-5-33-27-19-13-23-24(41-16-40-23)14-21(19)31-15-20(27)17-11-22(39-3)25(12-18(17)28(33)35)43-29(36)32(2)9-8-30-26(34)7-6-10-42-44(4,37)38/h11-15H,5-10,16H2,1-4H3,(H,30,34)
InChIKeyLWOZHXWLXAGBIJ-UHFFFAOYSA-N
MW628.66 g/mol
LogP2.76
Rot. Bonds11

About [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate

[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate (PubChem CID 89012946) has the molecular formula C29H32N4O10S and a molecular weight of 628.66 g/mol. Its IUPAC name is [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate
PubChem CID89012946
Molecular FormulaC29H32N4O10S
Molecular Weight628.66 g/mol
Exact Mass628.18
IUPAC Name[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate
SMILESCCn1c(=O)c2cc(OC(=O)N(C)CCNC(=O)CCCOS(C)(=O)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C29H32N4O10S/c1-5-33-27-19-13-23-24(41-16-40-23)14-21(19)31-15-20(27)17-11-22(39-3)25(12-18(17)28(33)35)43-29(36)32(2)9-8-30-26(34)7-6-10-42-44(4,37)38/h11-15H,5-10,16H2,1-4H3,(H,30,34)
InChIKeyLWOZHXWLXAGBIJ-UHFFFAOYSA-N
XLogP2.76
TPSA164.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate?
The IUPAC name of [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate (CID 89012946) is [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate.
What is the SMILES notation for [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate?
The canonical SMILES for [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate is CCn1c(=O)c2cc(OC(=O)N(C)CCNC(=O)CCCOS(C)(=O)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate?
The InChIKey is LWOZHXWLXAGBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O10S/c1-5-33-27-19-13-23-24(41-16-40-23)14-21(19)31-15-20(27)17-11-22(39-3)25(12-18(17)28(33)35)43-29(36)32(2)9-8-30-26(34)7-6-10-42-44(4,37)38/h11-15H,5-10,16H2,1-4H3,(H,30,34).
What are the key properties of [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate?
[4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate has a molecular weight of 628.66 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate is sourced from PubChem (CID 89012946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).