N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C40H44N4O5 — CID 166631596

IUPACN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)NC/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H44N4O5/c1-27(2)22-34(39(47)41-19-9-18-35(45)44(25-28-12-5-3-6-13-28)26-29-14-7-4-8-15-29)42-38(46)33-24-31-23-30-16-10-20-43-21-11-17-32(36(30)43)37(31)49-40(33)48/h3-9,12-15,18,23-24,27,34H,10-11,16-17,19-22,25-26H2,1-2H3,(H,41,47)(H,42,46)/b18-9+/t34-/m0/s1
InChIKeyMSPNBZCFDRBHBJ-MVUPDZOFSA-N
MW660.82 g/mol
LogP5.54
Rot. Bonds12

About N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 166631596) has the molecular formula C40H44N4O5 and a molecular weight of 660.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID166631596
Molecular FormulaC40H44N4O5
Molecular Weight660.82 g/mol
Exact Mass660.33
IUPAC NameN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)NC/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H44N4O5/c1-27(2)22-34(39(47)41-19-9-18-35(45)44(25-28-12-5-3-6-13-28)26-29-14-7-4-8-15-29)42-38(46)33-24-31-23-30-16-10-20-43-21-11-17-32(36(30)43)37(31)49-40(33)48/h3-9,12-15,18,23-24,27,34H,10-11,16-17,19-22,25-26H2,1-2H3,(H,41,47)(H,42,46)/b18-9+/t34-/m0/s1
InChIKeyMSPNBZCFDRBHBJ-MVUPDZOFSA-N
XLogP5.54
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 166631596) is N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)NC/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is MSPNBZCFDRBHBJ-MVUPDZOFSA-N. The full InChI is InChI=1S/C40H44N4O5/c1-27(2)22-34(39(47)41-19-9-18-35(45)44(25-28-12-5-3-6-13-28)26-29-14-7-4-8-15-29)42-38(46)33-24-31-23-30-16-10-20-43-21-11-17-32(36(30)43)37(31)49-40(33)48/h3-9,12-15,18,23-24,27,34H,10-11,16-17,19-22,25-26H2,1-2H3,(H,41,47)(H,42,46)/b18-9+/t34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 660.82 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 166631596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).