(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide

C24H37N5O5 — CID 70319714

IUPAC(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](C)N1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C24H37N5O5/c1-5-9-17(27-22(32)18-13-12-15(2)26-18)21(31)23(33)25-14-19(30)28-20(24(34)29(3)4)16-10-7-6-8-11-16/h6-7,10,15,17-18,20,26H,5,8-9,11-14H2,1-4H3,(H,25,33)(H,27,32)(H,28,30)/t15-,17?,18-,20?/m0/s1
InChIKeyAZTNAQMDBSVVIT-VHJHTJHASA-N
MW475.59 g/mol
LogP-0.05
Rot. Bonds11

About (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide

(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 70319714) has the molecular formula C24H37N5O5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide
PubChem CID70319714
Molecular FormulaC24H37N5O5
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC Name(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](C)N1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C24H37N5O5/c1-5-9-17(27-22(32)18-13-12-15(2)26-18)21(31)23(33)25-14-19(30)28-20(24(34)29(3)4)16-10-7-6-8-11-16/h6-7,10,15,17-18,20,26H,5,8-9,11-14H2,1-4H3,(H,25,33)(H,27,32)(H,28,30)/t15-,17?,18-,20?/m0/s1
InChIKeyAZTNAQMDBSVVIT-VHJHTJHASA-N
XLogP-0.05
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide (CID 70319714) is (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CC[C@H](C)N1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1.
What is the InChIKey of (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is AZTNAQMDBSVVIT-VHJHTJHASA-N. The full InChI is InChI=1S/C24H37N5O5/c1-5-9-17(27-22(32)18-13-12-15(2)26-18)21(31)23(33)25-14-19(30)28-20(24(34)29(3)4)16-10-7-6-8-11-16/h6-7,10,15,17-18,20,26H,5,8-9,11-14H2,1-4H3,(H,25,33)(H,27,32)(H,28,30)/t15-,17?,18-,20?/m0/s1.
What are the key properties of (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of -0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70319714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).