N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide

C33H47N3O5 — CID 68616665

IUPACN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)c(C)cc1OC
InChIInChI=1S/C33H47N3O5/c1-22(2)36(33(38)28-17-30(41-15-9-14-39-4)29(40-5)16-23(28)3)21-27-19-34-18-26(27)20-35-32(37)31(25-12-13-25)24-10-7-6-8-11-24/h6-8,10-11,16-17,22,25-27,31,34H,9,12-15,18-21H2,1-5H3,(H,35,37)/t26-,27-,31?/m0/s1
InChIKeyRUXNRJSHNGPZTF-WLKWKONXSA-N
MW565.76 g/mol
LogP4.42
Rot. Bonds15

About N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide (PubChem CID 68616665) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide
PubChem CID68616665
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)c(C)cc1OC
InChIInChI=1S/C33H47N3O5/c1-22(2)36(33(38)28-17-30(41-15-9-14-39-4)29(40-5)16-23(28)3)21-27-19-34-18-26(27)20-35-32(37)31(25-12-13-25)24-10-7-6-8-11-24/h6-8,10-11,16-17,22,25-27,31,34H,9,12-15,18-21H2,1-5H3,(H,35,37)/t26-,27-,31?/m0/s1
InChIKeyRUXNRJSHNGPZTF-WLKWKONXSA-N
XLogP4.42
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide (CID 68616665) is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)c(C)cc1OC.
What is the InChIKey of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is RUXNRJSHNGPZTF-WLKWKONXSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-22(2)36(33(38)28-17-30(41-15-9-14-39-4)29(40-5)16-23(28)3)21-27-19-34-18-26(27)20-35-32(37)31(25-12-13-25)24-10-7-6-8-11-24/h6-8,10-11,16-17,22,25-27,31,34H,9,12-15,18-21H2,1-5H3,(H,35,37)/t26-,27-,31?/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 565.76 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 68616665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).