tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate

C36H63N5O9 — CID 67752843

IUPACtert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
SMILESCOCCCCOc1cccnc1OC(=O)NC[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
InChIInChI=1S/C36H63N5O9/c1-25(2)27(24-39-34(44)49-33-31(12-11-13-38-33)48-19-10-9-18-46-8)22-29(40-35(45)50-36(5,6)7)30(42)23-28(26(3)4)32(43)37-14-15-41-16-20-47-21-17-41/h11-13,25-30,42H,9-10,14-24H2,1-8H3,(H,37,43)(H,39,44)(H,40,45)/t27-,28+,29+,30+/m1/s1
InChIKeyXAKQCEHMOBUYLW-RYTSNQFKSA-N
MW709.93 g/mol
LogP4.00
Rot. Bonds21

About tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate (PubChem CID 67752843) has the molecular formula C36H63N5O9 and a molecular weight of 709.93 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
PubChem CID67752843
Molecular FormulaC36H63N5O9
Molecular Weight709.93 g/mol
Exact Mass709.46
IUPAC Nametert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
SMILESCOCCCCOc1cccnc1OC(=O)NC[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
InChIInChI=1S/C36H63N5O9/c1-25(2)27(24-39-34(44)49-33-31(12-11-13-38-33)48-19-10-9-18-46-8)22-29(40-35(45)50-36(5,6)7)30(42)23-28(26(3)4)32(43)37-14-15-41-16-20-47-21-17-41/h11-13,25-30,42H,9-10,14-24H2,1-8H3,(H,37,43)(H,39,44)(H,40,45)/t27-,28+,29+,30+/m1/s1
InChIKeyXAKQCEHMOBUYLW-RYTSNQFKSA-N
XLogP4.00
TPSA169.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate with MolForge

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Related Compounds

N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide
CID 10461102
N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide
CID 139699253
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57255356
tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
CID 70001740
tert-butyl (2S,3S,5S)-2-[(2S)-2-[amino-[[4-hydroxy-2-(4-methoxybutoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-6-methyl-5-(2-morpholin-4-ylethylcarbamoyl)heptanoate
CID 90699075
N-[4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-4-(2-amino-2-oxoethoxy)-2-(4-methoxybutoxy)benzamide
CID 22377887
tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039718
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate
CID 67710295
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate (CID 67752843) is tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate is COCCCCOc1cccnc1OC(=O)NC[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate?
The InChIKey is XAKQCEHMOBUYLW-RYTSNQFKSA-N. The full InChI is InChI=1S/C36H63N5O9/c1-25(2)27(24-39-34(44)49-33-31(12-11-13-38-33)48-19-10-9-18-46-8)22-29(40-35(45)50-36(5,6)7)30(42)23-28(26(3)4)32(43)37-14-15-41-16-20-47-21-17-41/h11-13,25-30,42H,9-10,14-24H2,1-8H3,(H,37,43)(H,39,44)(H,40,45)/t27-,28+,29+,30+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate?
tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate has a molecular weight of 709.93 g/mol, XLogP of 4.00, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate is sourced from PubChem (CID 67752843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).