(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C28H30N4O4 — CID 40884670

IUPAC(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCc4ccccc42)C(=O)[C@]31C
InChIInChI=1S/C28H30N4O4/c1-16(25(33)30-22-10-6-8-17-7-4-5-9-19(17)22)32-26(34)28(2)24-20(13-14-31(28)27(32)35)21-15-18(36-3)11-12-23(21)29-24/h4-5,7,9,11-12,15-16,22,29H,6,8,10,13-14H2,1-3H3,(H,30,33)/t16-,22-,28-/m0/s1
InChIKeyDTAXNVWBMGGZCU-LEOFLALKSA-N
MW486.57 g/mol
LogP3.79
Rot. Bonds4

About (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 40884670) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID40884670
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCc4ccccc42)C(=O)[C@]31C
InChIInChI=1S/C28H30N4O4/c1-16(25(33)30-22-10-6-8-17-7-4-5-9-19(17)22)32-26(34)28(2)24-20(13-14-31(28)27(32)35)21-15-18(36-3)11-12-23(21)29-24/h4-5,7,9,11-12,15-16,22,29H,6,8,10,13-14H2,1-3H3,(H,30,33)/t16-,22-,28-/m0/s1
InChIKeyDTAXNVWBMGGZCU-LEOFLALKSA-N
XLogP3.79
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide with MolForge

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Related Compounds

2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 3652528
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-pentylpropanamide
CID 7091640
(2S)-N-cyclopentyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
CID 7091570
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
CID 4639412
N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
CID 3674781
(2S)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 75492170
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40872634
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 11917772
methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzoate
CID 6570979
N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
CID 3249337
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 40884670) is (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCc4ccccc42)C(=O)[C@]31C.
What is the InChIKey of (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is DTAXNVWBMGGZCU-LEOFLALKSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-16(25(33)30-22-10-6-8-17-7-4-5-9-19(17)22)32-26(34)28(2)24-20(13-14-31(28)27(32)35)21-15-18(36-3)11-12-23(21)29-24/h4-5,7,9,11-12,15-16,22,29H,6,8,10,13-14H2,1-3H3,(H,30,33)/t16-,22-,28-/m0/s1.
What are the key properties of (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 486.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 40884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).