(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

C29H35N5O3 — CID 93134648

IUPAC(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
SMILESC=CCN1C(=O)N[C@H](c2cccc(C)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCCN(C)C)C2=O
InChIInChI=1S/C29H35N5O3/c1-5-15-33-24-19-34(23(18-21-11-7-6-8-12-21)27(35)30-14-16-32(3)4)28(36)25(24)26(31-29(33)37)22-13-9-10-20(2)17-22/h5-13,17,23,26H,1,14-16,18-19H2,2-4H3,(H,30,35)(H,31,37)/t23-,26+/m0/s1
InChIKeyHMJBVUDRKJMOIS-JYFHCDHNSA-N
MW501.63 g/mol
LogP2.63
Rot. Bonds10

About (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 93134648) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
PubChem CID93134648
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
SMILESC=CCN1C(=O)N[C@H](c2cccc(C)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCCN(C)C)C2=O
InChIInChI=1S/C29H35N5O3/c1-5-15-33-24-19-34(23(18-21-11-7-6-8-12-21)27(35)30-14-16-32(3)4)28(36)25(24)26(31-29(33)37)22-13-9-10-20(2)17-22/h5-13,17,23,26H,1,14-16,18-19H2,2-4H3,(H,30,35)(H,31,37)/t23-,26+/m0/s1
InChIKeyHMJBVUDRKJMOIS-JYFHCDHNSA-N
XLogP2.63
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 93134648) is (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is C=CCN1C(=O)N[C@H](c2cccc(C)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCCN(C)C)C2=O.
What is the InChIKey of (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
The InChIKey is HMJBVUDRKJMOIS-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-5-15-33-24-19-34(23(18-21-11-7-6-8-12-21)27(35)30-14-16-32(3)4)28(36)25(24)26(31-29(33)37)22-13-9-10-20(2)17-22/h5-13,17,23,26H,1,14-16,18-19H2,2-4H3,(H,30,35)(H,31,37)/t23-,26+/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?
(2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 501.63 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)ethyl]-2-[(4R)-4-(3-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 93134648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).