2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate

C44H43N5O5 — CID 54039809

IUPAC2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
SMILESCCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCNC(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C44H43N5O5/c1-5-44(3,27-28(2)48-36-18-9-6-13-29(36)30-14-7-10-19-37(30)48)42(51)53-25-23-45-43(52)54-26-24-47(4)35-22-21-33-39-31(35)15-12-16-32(39)40-46-34-17-8-11-20-38(34)49(40)41(33)50/h6-22,28H,5,23-27H2,1-4H3,(H,45,52)
InChIKeyLLNMQUURIGHMGO-UHFFFAOYSA-N
MW721.86 g/mol
LogP8.47
Rot. Bonds12

About 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate

2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate (PubChem CID 54039809) has the molecular formula C44H43N5O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
PubChem CID54039809
Molecular FormulaC44H43N5O5
Molecular Weight721.86 g/mol
Exact Mass721.33
IUPAC Name2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
SMILESCCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCNC(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C44H43N5O5/c1-5-44(3,27-28(2)48-36-18-9-6-13-29(36)30-14-7-10-19-37(30)48)42(51)53-25-23-45-43(52)54-26-24-47(4)35-22-21-33-39-31(35)15-12-16-32(39)40-46-34-17-8-11-20-38(34)49(40)41(33)50/h6-22,28H,5,23-27H2,1-4H3,(H,45,52)
InChIKeyLLNMQUURIGHMGO-UHFFFAOYSA-N
XLogP8.47
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate (CID 54039809) is 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate is CCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCNC(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23.
What is the InChIKey of 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The InChIKey is LLNMQUURIGHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O5/c1-5-44(3,27-28(2)48-36-18-9-6-13-29(36)30-14-7-10-19-37(30)48)42(51)53-25-23-45-43(52)54-26-24-47(4)35-22-21-33-39-31(35)15-12-16-32(39)40-46-34-17-8-11-20-38(34)49(40)41(33)50/h6-22,28H,5,23-27H2,1-4H3,(H,45,52).
What are the key properties of 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate has a molecular weight of 721.86 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethoxycarbonylamino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate is sourced from PubChem (CID 54039809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).