propyl 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

C40H67N3O8 — CID 14991494

IUPACpropyl 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
InChIInChI=1S/C40H67N3O8/c1-6-8-19-36(51-37(26-31-17-13-10-14-18-31)39(46)43-22-20-32(21-23-43)50-28-48-5)38(45)41-34(25-30-15-11-9-12-16-30)35(44)27-33(29(3)4)42-40(47)49-24-7-2/h10,13-14,17-18,29-30,32-37,44H,6-9,11-12,15-16,19-28H2,1-5H3,(H,41,45)(H,42,47)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyVSETXMDIEKZKMR-LTLCPEALSA-N
MW717.99 g/mol
LogP6.15
Rot. Bonds22

About propyl 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

propyl 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 14991494) has the molecular formula C40H67N3O8 and a molecular weight of 717.99 g/mol. Its IUPAC name is propyl 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 Namepropyl 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 CID14991494
Molecular FormulaC40H67N3O8
Molecular Weight717.99 g/mol
Exact Mass717.49
IUPAC Namepropyl 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
InChIInChI=1S/C40H67N3O8/c1-6-8-19-36(51-37(26-31-17-13-10-14-18-31)39(46)43-22-20-32(21-23-43)50-28-48-5)38(45)41-34(25-30-15-11-9-12-16-30)35(44)27-33(29(3)4)42-40(47)49-24-7-2/h10,13-14,17-18,29-30,32-37,44H,6-9,11-12,15-16,19-28H2,1-5H3,(H,41,45)(H,42,47)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyVSETXMDIEKZKMR-LTLCPEALSA-N
XLogP6.15
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.99
LogP ≤ 56.15
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 propyl 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

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Frequently Asked Questions

What is the IUPAC name of propyl 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 propyl 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 14991494) is propyl 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 propyl 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 propyl 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.
What is the InChIKey of propyl 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 VSETXMDIEKZKMR-LTLCPEALSA-N. The full InChI is InChI=1S/C40H67N3O8/c1-6-8-19-36(51-37(26-31-17-13-10-14-18-31)39(46)43-22-20-32(21-23-43)50-28-48-5)38(45)41-34(25-30-15-11-9-12-16-30)35(44)27-33(29(3)4)42-40(47)49-24-7-2/h10,13-14,17-18,29-30,32-37,44H,6-9,11-12,15-16,19-28H2,1-5H3,(H,41,45)(H,42,47)/t33-,34-,35-,36-,37-/m0/s1.
What are the key properties of propyl 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?
propyl 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 717.99 g/mol, XLogP of 6.15, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 14991494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).