(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H37N5O5 — CID 170962624

IUPAC(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCCOc1ccccc1)[C@H](C(=O)N[C@@H]1CCN(C(=O)CCN)C1)C2
InChIInChI=1S/C26H37N5O5/c1-26-14-20(25(35)29-18-10-12-30(17-18)23(33)9-11-27)31(21(26)15-26)24(34)16-28-22(32)8-5-13-36-19-6-3-2-4-7-19/h2-4,6-7,18,20-21H,5,8-17,27H2,1H3,(H,28,32)(H,29,35)/t18-,20+,21+,26-/m1/s1
InChIKeyCXHDWDAFUZISBW-DROMZSTPSA-N
MW499.61 g/mol
LogP0.41
Rot. Bonds11

About (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170962624) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170962624
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCCOc1ccccc1)[C@H](C(=O)N[C@@H]1CCN(C(=O)CCN)C1)C2
InChIInChI=1S/C26H37N5O5/c1-26-14-20(25(35)29-18-10-12-30(17-18)23(33)9-11-27)31(21(26)15-26)24(34)16-28-22(32)8-5-13-36-19-6-3-2-4-7-19/h2-4,6-7,18,20-21H,5,8-17,27H2,1H3,(H,28,32)(H,29,35)/t18-,20+,21+,26-/m1/s1
InChIKeyCXHDWDAFUZISBW-DROMZSTPSA-N
XLogP0.41
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175991610
(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197075
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926768
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
CID 163225993
N-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553641
benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate
CID 163225174
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
N-[1-(4-phenoxybutanoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551285
7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
CID 119810962
1-(3-anilinopyrrolidin-1-yl)-3-(4-chlorophenoxy)propan-1-one
CID 56533520
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170962624) is (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCCOc1ccccc1)[C@H](C(=O)N[C@@H]1CCN(C(=O)CCN)C1)C2.
What is the InChIKey of (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CXHDWDAFUZISBW-DROMZSTPSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-26-14-20(25(35)29-18-10-12-30(17-18)23(33)9-11-27)31(21(26)15-26)24(34)16-28-22(32)8-5-13-36-19-6-3-2-4-7-19/h2-4,6-7,18,20-21H,5,8-17,27H2,1H3,(H,28,32)(H,29,35)/t18-,20+,21+,26-/m1/s1.
What are the key properties of (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170962624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).