(5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

C29H47N3O7 — CID 59512541

About (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

(5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 59512541) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 59512541
• Molecular Formula: C29H47N3O7
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.34
• IUPAC Name: (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)OCC2(C)COCOC2)C(C)C)ccc1C
• InChI: InChI=1S/C29H47N3O7/c1-21(2)32(27(33)23-9-8-22(3)26(12-23)38-11-7-10-35-6)16-25-14-30-13-24(25)15-31(5)28(34)39-19-29(4)17-36-20-37-18-29/h8-9,12,21,24-25,30H,7,10-11,13-20H2,1-6H3/t24-,25-/m0/s1
• InChIKey: HPRIHEBNJRAPCC-DQEYMECFSA-N
• XLogP: 3.18
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 59512541) is (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)OCC2(C)COCOC2)C(C)C)ccc1C.

What is the InChIKey of (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The InChIKey is HPRIHEBNJRAPCC-DQEYMECFSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-21(2)32(27(33)23-9-8-22(3)26(12-23)38-11-7-10-35-6)16-25-14-30-13-24(25)15-31(5)28(34)39-19-29(4)17-36-20-37-18-29/h8-9,12,21,24-25,30H,7,10-11,13-20H2,1-6H3/t24-,25-/m0/s1.

What are the key properties of (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

(5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 549.71 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-1,3-dioxan-5-yl)methyl N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59512541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).