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

C30H28N2O3 — CID 6723013

IUPACN-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NCc1ccccc1
InChIInChI=1S/C30H28N2O3/c33-19-26(30(35)31-18-20-6-2-1-3-7-20)32-27(34)11-5-8-21-12-13-24-15-14-22-9-4-10-23-16-17-25(21)29(24)28(22)23/h1-4,6-7,9-10,12-17,26,33H,5,8,11,18-19H2,(H,31,35)(H,32,34)/t26-/m0/s1
InChIKeyQLPCUZRKRNRJNT-SANMLTNESA-N
MW464.57 g/mol
LogP4.70
Rot. Bonds9

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

N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide (PubChem CID 6723013) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
PubChem CID6723013
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC NameN-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NCc1ccccc1
InChIInChI=1S/C30H28N2O3/c33-19-26(30(35)31-18-20-6-2-1-3-7-20)32-27(34)11-5-8-21-12-13-24-15-14-22-9-4-10-23-16-17-25(21)29(24)28(22)23/h1-4,6-7,9-10,12-17,26,33H,5,8,11,18-19H2,(H,31,35)(H,32,34)/t26-/m0/s1
InChIKeyQLPCUZRKRNRJNT-SANMLTNESA-N
XLogP4.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.70
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

Hydroxyethylamine-based inhibitor 2
CID 6539259
Des-AA1,2,5-[(NalphaMe)Lys4,D-Nal8,IAmp9]SRIF
CID 44388034
Des-AA1,2,5-[(NalphaMe)D-Nal8,IAmp9]SRIF
CID 44388041
Des-AA1,2,5-[D-Nal8,(NalphaMe)IAmp9]SRIF
CID 44388042
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Phe11]SRIF
CID 44388044
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Thr12]SRIF
CID 44388045
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Ser13]SRIF
CID 44388055
Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Cys14]SRIF
CID 44388056
Des-AA1,2,5-[D-Nal8,IAmp9]SRIF
CID 44388130
Des-AA1,2,5-[(NalphaMe)Cys3,D-Nal8,IAmp9]SRIF
CID 44388131
4-[2-(2-Acetylamino-3-naphtalen-1-YL-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-YL-ethylcarbamoyl)-propyl]-amide
CID 447618
H-Cys(1)-Phe-Phe-D-2Nal-Lys-Thr-Phe-Cys(1)-OH
CID 11378229

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide (CID 6723013) is N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N[C@@H](CO)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
The InChIKey is QLPCUZRKRNRJNT-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N2O3/c33-19-26(30(35)31-18-20-6-2-1-3-7-20)32-27(34)11-5-8-21-12-13-24-15-14-22-9-4-10-23-16-17-25(21)29(24)28(22)23/h1-4,6-7,9-10,12-17,26,33H,5,8,11,18-19H2,(H,31,35)(H,32,34)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide?
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide has a molecular weight of 464.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 6723013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).