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

C28H39N3O7 — CID 59272046

IUPAC[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC
InChIInChI=1S/C28H39N3O7/c1-19(2)31(27(32)20-10-11-24(36-5)25(14-20)37-13-7-12-34-3)18-21-16-29-17-26(21)38-28(33)30-22-8-6-9-23(15-22)35-4/h6,8-11,14-15,19,21,26,29H,7,12-13,16-18H2,1-5H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyDTTGWYKEEOKCGM-HFZDXXHNSA-N
MW529.63 g/mol
LogP3.81
Rot. Bonds13

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

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate (PubChem CID 59272046) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate
PubChem CID59272046
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC
InChIInChI=1S/C28H39N3O7/c1-19(2)31(27(32)20-10-11-24(36-5)25(14-20)37-13-7-12-34-3)18-21-16-29-17-26(21)38-28(33)30-22-8-6-9-23(15-22)35-4/h6,8-11,14-15,19,21,26,29H,7,12-13,16-18H2,1-5H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyDTTGWYKEEOKCGM-HFZDXXHNSA-N
XLogP3.81
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(3-methoxyphenyl)carbamate?
The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate (CID 59272046) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate.
What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate?
The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)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-(3-methoxyphenyl)carbamate?
The InChIKey is DTTGWYKEEOKCGM-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-19(2)31(27(32)20-10-11-24(36-5)25(14-20)37-13-7-12-34-3)18-21-16-29-17-26(21)38-28(33)30-22-8-6-9-23(15-22)35-4/h6,8-11,14-15,19,21,26,29H,7,12-13,16-18H2,1-5H3,(H,30,33)/t21-,26+/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-(3-methoxyphenyl)carbamate?
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(3-methoxyphenyl)carbamate has a molecular weight of 529.63 g/mol, XLogP of 3.81, 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-(3-methoxyphenyl)carbamate is sourced from PubChem (CID 59272046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).