3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione

C38H45N5O5 — CID 72725688

IUPAC3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCO[C@H]1CN(C)C(=O)c2cc(Nc3c(NC4CCCC4)c(=O)c3=O)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C
InChIInChI=1S/C38H45N5O5/c1-24-20-43(21-26-12-14-27(15-13-26)31-11-7-8-18-39-31)25(2)23-48-32-17-16-29(19-30(32)38(46)42(3)22-33(24)47-4)41-35-34(36(44)37(35)45)40-28-9-5-6-10-28/h7-8,11-19,24-25,28,33,40-41H,5-6,9-10,20-23H2,1-4H3/t24-,25-,33-/m0/s1
InChIKeyTZBHNHSIWIHILT-TZNXZYKKSA-N
MW651.81 g/mol
LogP5.45
Rot. Bonds8

About 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione

3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 72725688) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 g/mol. Its IUPAC name is 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID72725688
Molecular FormulaC38H45N5O5
Molecular Weight651.81 g/mol
Exact Mass651.34
IUPAC Name3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCO[C@H]1CN(C)C(=O)c2cc(Nc3c(NC4CCCC4)c(=O)c3=O)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C
InChIInChI=1S/C38H45N5O5/c1-24-20-43(21-26-12-14-27(15-13-26)31-11-7-8-18-39-31)25(2)23-48-32-17-16-29(19-30(32)38(46)42(3)22-33(24)47-4)41-35-34(36(44)37(35)45)40-28-9-5-6-10-28/h7-8,11-19,24-25,28,33,40-41H,5-6,9-10,20-23H2,1-4H3/t24-,25-,33-/m0/s1
InChIKeyTZBHNHSIWIHILT-TZNXZYKKSA-N
XLogP5.45
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione (CID 72725688) is 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione is CO[C@H]1CN(C)C(=O)c2cc(Nc3c(NC4CCCC4)c(=O)c3=O)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@@H]1C.
What is the InChIKey of 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is TZBHNHSIWIHILT-TZNXZYKKSA-N. The full InChI is InChI=1S/C38H45N5O5/c1-24-20-43(21-26-12-14-27(15-13-26)31-11-7-8-18-39-31)25(2)23-48-32-17-16-29(19-30(32)38(46)42(3)22-33(24)47-4)41-35-34(36(44)37(35)45)40-28-9-5-6-10-28/h7-8,11-19,24-25,28,33,40-41H,5-6,9-10,20-23H2,1-4H3/t24-,25-,33-/m0/s1.
What are the key properties of 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione?
3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 651.81 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylamino)-4-[[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 72725688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).