[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate

About [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate (PubChem CID 59272097) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate.

Molecular Properties

Compound Name	[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate
PubChem CID	59272097
Molecular Formula	C30H41N3O8
Molecular Weight	571.67 g/mol
Exact Mass	571.29
IUPAC Name	[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccc3c(c2)OCCO3)C(C)C)ccc1OC
InChI	InChI=1S/C30H41N3O8/c1-20(2)33(29(34)22-7-9-24(37-4)27(15-22)38-11-5-10-36-3)19-23-17-31-18-28(23)41-30(35)32-16-21-6-8-25-26(14-21)40-13-12-39-25/h6-9,14-15,20,23,28,31H,5,10-13,16-19H2,1-4H3,(H,32,35)/t23-,28+/m0/s1
InChIKey	XAEMETFUSXEXJT-NEKDWFFYSA-N
XLogP	3.25
TPSA	116.82 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate?

The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate (CID 59272097) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate?

The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccc3c(c2)OCCO3)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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate?

The InChIKey is XAEMETFUSXEXJT-NEKDWFFYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-20(2)33(29(34)22-7-9-24(37-4)27(15-22)38-11-5-10-36-3)19-23-17-31-18-28(23)41-30(35)32-16-21-6-8-25-26(14-21)40-13-12-39-25/h6-9,14-15,20,23,28,31H,5,10-13,16-19H2,1-4H3,(H,32,35)/t23-,28+/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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate?

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate has a molecular weight of 571.67 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate is sourced from PubChem (CID 59272097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).