(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

C41H70N4O7 — CID 14991512

IUPAC(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C
InChIInChI=1S/C41H70N4O7/c1-7-8-19-37(52-38(27-32-17-13-10-14-18-32)41(49)45-23-20-33(21-24-45)51-29-50-6)40(48)43-35(26-31-15-11-9-12-16-31)36(46)28-34(30(2)3)39(47)42-22-25-44(4)5/h10,13-14,17-18,30-31,33-38,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,42,47)(H,43,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyFPVMIRFHYRNNDJ-LQWITFIISA-N
MW731.03 g/mol
LogP4.94
Rot. Bonds23

About (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 14991512) has the molecular formula C41H70N4O7 and a molecular weight of 731.03 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID14991512
Molecular FormulaC41H70N4O7
Molecular Weight731.03 g/mol
Exact Mass730.52
IUPAC Name(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C
InChIInChI=1S/C41H70N4O7/c1-7-8-19-37(52-38(27-32-17-13-10-14-18-32)41(49)45-23-20-33(21-24-45)51-29-50-6)40(48)43-35(26-31-15-11-9-12-16-31)36(46)28-34(30(2)3)39(47)42-22-25-44(4)5/h10,13-14,17-18,30-31,33-38,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,42,47)(H,43,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyFPVMIRFHYRNNDJ-LQWITFIISA-N
XLogP4.94
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.03
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (CID 14991512) is (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is FPVMIRFHYRNNDJ-LQWITFIISA-N. The full InChI is InChI=1S/C41H70N4O7/c1-7-8-19-37(52-38(27-32-17-13-10-14-18-32)41(49)45-23-20-33(21-24-45)51-29-50-6)40(48)43-35(26-31-15-11-9-12-16-31)36(46)28-34(30(2)3)39(47)42-22-25-44(4)5/h10,13-14,17-18,30-31,33-38,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,42,47)(H,43,48)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 731.03 g/mol, XLogP of 4.94, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 14991512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).