methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate

C23H41N5O5 — CID 158168318

About methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate

methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate (PubChem CID 158168318) has the molecular formula C23H41N5O5 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate
• PubChem CID: 158168318
• Molecular Formula: C23H41N5O5
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.31
• IUPAC Name: methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate
• SMILES: CNC(=O)[C@H](CCNC(=O)OC)NC(=O)C1CCCN1C(=O)[C@@H](C)/C=C/[C@H](CC(C)C)NC
• InChI: InChI=1S/C23H41N5O5/c1-15(2)14-17(24-4)10-9-16(3)22(31)28-13-7-8-19(28)21(30)27-18(20(29)25-5)11-12-26-23(32)33-6/h9-10,15-19,24H,7-8,11-14H2,1-6H3,(H,25,29)(H,26,32)(H,27,30)/b10-9+/t16-,17+,18-,19?/m0/s1
• InChIKey: JAGYLCUJADFIJQ-HYUZQGKGSA-N
• XLogP: 0.78
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate?

The IUPAC name of methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate (CID 158168318) is methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate.

What is the SMILES notation for methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate?

The canonical SMILES for methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate is CNC(=O)[C@H](CCNC(=O)OC)NC(=O)C1CCCN1C(=O)[C@@H](C)/C=C/[C@H](CC(C)C)NC.

What is the InChIKey of methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate?

The InChIKey is JAGYLCUJADFIJQ-HYUZQGKGSA-N. The full InChI is InChI=1S/C23H41N5O5/c1-15(2)14-17(24-4)10-9-16(3)22(31)28-13-7-8-19(28)21(30)27-18(20(29)25-5)11-12-26-23(32)33-6/h9-10,15-19,24H,7-8,11-14H2,1-6H3,(H,25,29)(H,26,32)(H,27,30)/b10-9+/t16-,17+,18-,19?/m0/s1.

What are the key properties of methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate?

methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-3-[[1-[(E,2S,5S)-2,7-dimethyl-5-(methylamino)oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-4-(methylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 158168318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).