3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate

C42H71N3O8 — CID 14991495

IUPAC3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C42H71N3O8/c1-7-8-19-38(53-39(27-33-17-13-10-14-18-33)41(48)45-23-20-34(21-24-45)52-29-50-6)40(47)43-36(26-32-15-11-9-12-16-32)37(46)28-35(31(4)5)44-42(49)51-25-22-30(2)3/h10,13-14,17-18,30-32,34-39,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,43,47)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyHEZFKMKNKLSXTR-MQDBWYGVSA-N
MW746.04 g/mol
LogP6.79
Rot. Bonds23

About 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate

3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate (PubChem CID 14991495) has the molecular formula C42H71N3O8 and a molecular weight of 746.04 g/mol. Its IUPAC name is 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
PubChem CID14991495
Molecular FormulaC42H71N3O8
Molecular Weight746.04 g/mol
Exact Mass745.52
IUPAC Name3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C42H71N3O8/c1-7-8-19-38(53-39(27-33-17-13-10-14-18-33)41(48)45-23-20-34(21-24-45)52-29-50-6)40(47)43-36(26-32-15-11-9-12-16-32)37(46)28-35(31(4)5)44-42(49)51-25-22-30(2)3/h10,13-14,17-18,30-32,34-39,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,43,47)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyHEZFKMKNKLSXTR-MQDBWYGVSA-N
XLogP6.79
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.04
LogP ≤ 56.79
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 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate 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 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate?
The IUPAC name of 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate (CID 14991495) is 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate?
The canonical SMILES for 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate 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](NC(=O)OCCC(C)C)C(C)C.
What is the InChIKey of 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate?
The InChIKey is HEZFKMKNKLSXTR-MQDBWYGVSA-N. The full InChI is InChI=1S/C42H71N3O8/c1-7-8-19-38(53-39(27-33-17-13-10-14-18-33)41(48)45-23-20-34(21-24-45)52-29-50-6)40(47)43-36(26-32-15-11-9-12-16-32)37(46)28-35(31(4)5)44-42(49)51-25-22-30(2)3/h10,13-14,17-18,30-32,34-39,46H,7-9,11-12,15-16,19-29H2,1-6H3,(H,43,47)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate?
3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate has a molecular weight of 746.04 g/mol, XLogP of 6.79, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate is sourced from PubChem (CID 14991495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).