N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide

C31H36N2O3 — CID 6722997

IUPACN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NC1CCCCCCC1
InChIInChI=1S/C31H36N2O3/c34-20-27(31(36)32-25-11-4-2-1-3-5-12-25)33-28(35)13-7-8-21-14-15-24-17-16-22-9-6-10-23-18-19-26(21)30(24)29(22)23/h6,9-10,14-19,25,27,34H,1-5,7-8,11-13,20H2,(H,32,36)(H,33,35)/t27-/m0/s1
InChIKeySGDRCJKZAHRTNC-MHZLTWQESA-N
MW484.64 g/mol
LogP5.61
Rot. Bonds8

About N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide

N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide (PubChem CID 6722997) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
PubChem CID6722997
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NC1CCCCCCC1
InChIInChI=1S/C31H36N2O3/c34-20-27(31(36)32-25-11-4-2-1-3-5-12-25)33-28(35)13-7-8-21-14-15-24-17-16-22-9-6-10-23-18-19-26(21)30(24)29(22)23/h6,9-10,14-19,25,27,34H,1-5,7-8,11-13,20H2,(H,32,36)(H,33,35)/t27-/m0/s1
InChIKeySGDRCJKZAHRTNC-MHZLTWQESA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide
CID 5091298
N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide
CID 139087661
N-cyclopentyl-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 3602543
4-pyren-1-ylbutanoic acid
CID 158173508
N-cyclohexylpyrene-1-carboxamide
CID 15111774
N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
CID 177421250
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide (CID 6722997) is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NC1CCCCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The InChIKey is SGDRCJKZAHRTNC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O3/c34-20-27(31(36)32-25-11-4-2-1-3-5-12-25)33-28(35)13-7-8-21-14-15-24-17-16-22-9-6-10-23-18-19-26(21)30(24)29(22)23/h6,9-10,14-19,25,27,34H,1-5,7-8,11-13,20H2,(H,32,36)(H,33,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide has a molecular weight of 484.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 6722997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).