(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide

C30H28N2O3 — CID 27819566

IUPAC(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H28N2O3/c1-17(2)16-23(28(33)31-18-10-4-3-5-11-18)32-29(34)26-24-19-12-6-7-13-20(19)25(27(26)30(32)35)22-15-9-8-14-21(22)24/h3-15,17,23-27H,16H2,1-2H3,(H,31,33)/t23-,24?,25?,26-,27+/m0/s1
InChIKeyCELGKPRHGFZEGN-HGKBCKHUSA-N
MW464.57 g/mol
LogP4.93
Rot. Bonds5

About (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide

(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide (PubChem CID 27819566) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide
PubChem CID27819566
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H28N2O3/c1-17(2)16-23(28(33)31-18-10-4-3-5-11-18)32-29(34)26-24-19-12-6-7-13-20(19)25(27(26)30(32)35)22-15-9-8-14-21(22)24/h3-15,17,23-27H,16H2,1-2H3,(H,31,33)/t23-,24?,25?,26-,27+/m0/s1
InChIKeyCELGKPRHGFZEGN-HGKBCKHUSA-N
XLogP4.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide with MolForge

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Related Compounds

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(4-iodophenyl)-4-methylpentanamide
CID 3826712
(2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 98231180
(2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide
CID 98126202
(2S)-N-(4-chlorophenyl)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide
CID 92905370
(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 92905359
(2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)hexanamide
CID 6566710
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 40966756
(2R)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)hexanamide
CID 92848505
(2S)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 100861637
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoic acid
CID 2883102
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide
CID 3519921
(2R)-N-(3,4-dichlorophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylsulfanylbutanamide
CID 98055908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide?
The IUPAC name of (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide (CID 27819566) is (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide.
What is the SMILES notation for (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide?
The canonical SMILES for (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide is CC(C)C[C@@H](C(=O)Nc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide?
The InChIKey is CELGKPRHGFZEGN-HGKBCKHUSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-17(2)16-23(28(33)31-18-10-4-3-5-11-18)32-29(34)26-24-19-12-6-7-13-20(19)25(27(26)30(32)35)22-15-9-8-14-21(22)24/h3-15,17,23-27H,16H2,1-2H3,(H,31,33)/t23-,24?,25?,26-,27+/m0/s1.
What are the key properties of (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide?
(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide has a molecular weight of 464.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide is sourced from PubChem (CID 27819566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).