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

C46H48N4O5 — CID 166629031

IUPACN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1)C(=O)NC/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H48N4O5/c1-31(2)26-40(45(53)47-23-9-18-41(51)50(29-32-12-5-3-6-13-32)30-33-14-7-4-8-15-33)48-44(52)35-21-19-34(20-22-35)39-28-37-27-36-16-10-24-49-25-11-17-38(42(36)49)43(37)55-46(39)54/h3-9,12-15,18-22,27-28,31,40H,10-11,16-17,23-26,29-30H2,1-2H3,(H,47,53)(H,48,52)/b18-9+/t40-/m0/s1
InChIKeyQVXKVEWEPYVQOY-RGEADBRHSA-N
MW736.91 g/mol
LogP7.20
Rot. Bonds13

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

N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide (PubChem CID 166629031) has the molecular formula C46H48N4O5 and a molecular weight of 736.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide
PubChem CID166629031
Molecular FormulaC46H48N4O5
Molecular Weight736.91 g/mol
Exact Mass736.36
IUPAC NameN-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1)C(=O)NC/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H48N4O5/c1-31(2)26-40(45(53)47-23-9-18-41(51)50(29-32-12-5-3-6-13-32)30-33-14-7-4-8-15-33)48-44(52)35-21-19-34(20-22-35)39-28-37-27-36-16-10-24-49-25-11-17-38(42(36)49)43(37)55-46(39)54/h3-9,12-15,18-22,27-28,31,40H,10-11,16-17,23-26,29-30H2,1-2H3,(H,47,53)(H,48,52)/b18-9+/t40-/m0/s1
InChIKeyQVXKVEWEPYVQOY-RGEADBRHSA-N
XLogP7.20
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 57.20
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-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide?
The IUPAC name of N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide (CID 166629031) is N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1)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-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide?
The InChIKey is QVXKVEWEPYVQOY-RGEADBRHSA-N. The full InChI is InChI=1S/C46H48N4O5/c1-31(2)26-40(45(53)47-23-9-18-41(51)50(29-32-12-5-3-6-13-32)30-33-14-7-4-8-15-33)48-44(52)35-21-19-34(20-22-35)39-28-37-27-36-16-10-24-49-25-11-17-38(42(36)49)43(37)55-46(39)54/h3-9,12-15,18-22,27-28,31,40H,10-11,16-17,23-26,29-30H2,1-2H3,(H,47,53)(H,48,52)/b18-9+/t40-/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-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide?
N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide has a molecular weight of 736.91 g/mol, XLogP of 7.20, 13 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-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)benzamide is sourced from PubChem (CID 166629031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).