(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

C38H62N4O5 — CID 15725562

IUPAC(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C
InChIInChI=1S/C38H62N4O5/c1-6-8-20-33(42-23-21-30(29-18-14-11-15-19-29)35(38(42)47)40-27(5)43)37(46)41-32(24-28-16-12-10-13-17-28)34(44)25-31(26(3)4)36(45)39-22-9-7-2/h11,14-15,18-19,26,28,30-35,44H,6-10,12-13,16-17,20-25H2,1-5H3,(H,39,45)(H,40,43)(H,41,46)/t30-,31+,32+,33+,34+,35+/m1/s1
InChIKeyQVBRROKTJAJURJ-SDCRPUFZSA-N
MW654.94 g/mol
LogP5.46
Rot. Bonds18

About (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 15725562) has the molecular formula C38H62N4O5 and a molecular weight of 654.94 g/mol. Its IUPAC name is (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID15725562
Molecular FormulaC38H62N4O5
Molecular Weight654.94 g/mol
Exact Mass654.47
IUPAC Name(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C
InChIInChI=1S/C38H62N4O5/c1-6-8-20-33(42-23-21-30(29-18-14-11-15-19-29)35(38(42)47)40-27(5)43)37(46)41-32(24-28-16-12-10-13-17-28)34(44)25-31(26(3)4)36(45)39-22-9-7-2/h11,14-15,18-19,26,28,30-35,44H,6-10,12-13,16-17,20-25H2,1-5H3,(H,39,45)(H,40,43)(H,41,46)/t30-,31+,32+,33+,34+,35+/m1/s1
InChIKeyQVBRROKTJAJURJ-SDCRPUFZSA-N
XLogP5.46
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-685,458
CID 5479543
Riminkefon
CID 132225736
OM-99-2
CID 445649
OM00-3
CID 447068
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Diol-Based HIV-1 protease inhibitor 6
CID 6326364
Skf 107457
CID 444196
Cgp-53437
CID 5480679
Boc-Phe-Phe-CH2Ph-Leu-Phe-NH2
CID 452601
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (CID 15725562) is (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide is CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C.
What is the InChIKey of (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is QVBRROKTJAJURJ-SDCRPUFZSA-N. The full InChI is InChI=1S/C38H62N4O5/c1-6-8-20-33(42-23-21-30(29-18-14-11-15-19-29)35(38(42)47)40-27(5)43)37(46)41-32(24-28-16-12-10-13-17-28)34(44)25-31(26(3)4)36(45)39-22-9-7-2/h11,14-15,18-19,26,28,30-35,44H,6-10,12-13,16-17,20-25H2,1-5H3,(H,39,45)(H,40,43)(H,41,46)/t30-,31+,32+,33+,34+,35+/m1/s1.
What are the key properties of (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 654.94 g/mol, XLogP of 5.46, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 15725562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).