[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate

About [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate (PubChem CID 59272086) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name	[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate
PubChem CID	59272086
Molecular Formula	C27H38N4O6
Molecular Weight	514.62 g/mol
Exact Mass	514.28
IUPAC Name	[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccn2)C(C)C)ccc1OC
InChI	InChI=1S/C27H38N4O6/c1-19(2)31(26(32)20-9-10-23(35-4)24(14-20)36-13-7-12-34-3)18-21-15-28-17-25(21)37-27(33)30-16-22-8-5-6-11-29-22/h5-6,8-11,14,19,21,25,28H,7,12-13,15-18H2,1-4H3,(H,30,33)/t21-,25+/m0/s1
InChIKey	TZVPMKPQQAPPAA-SQJMNOBHSA-N
XLogP	2.87
TPSA	111.25 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate?

The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate (CID 59272086) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate.

What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate?

The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccn2)C(C)C)ccc1OC.

What is the InChIKey of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate?

The InChIKey is TZVPMKPQQAPPAA-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-19(2)31(26(32)20-9-10-23(35-4)24(14-20)36-13-7-12-34-3)18-21-15-28-17-25(21)37-27(33)30-16-22-8-5-6-11-29-22/h5-6,8-11,14,19,21,25,28H,7,12-13,15-18H2,1-4H3,(H,30,33)/t21-,25+/m0/s1.

What are the key properties of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate?

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 514.62 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 59272086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).