tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate

C45H71N3O8 — CID 163453915

IUPACtert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate
SMILESCCOC[C@H](CCCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C/C(=C(/O)N(CC(C)C)c2cc(OCCCOCc3ccccc3)c(C(C)C)cn2)[C@@H]1O)CC(C)C
InChIInChI=1S/C45H71N3O8/c1-11-53-30-35(23-31(2)3)19-15-20-39(49)37-27-47(44(52)56-45(8,9)10)28-38(42(37)50)43(51)48(26-32(4)5)41-24-40(36(25-46-41)33(6)7)55-22-16-21-54-29-34-17-13-12-14-18-34/h12-14,17-18,24-25,31-33,35,37,42,50-51H,11,15-16,19-23,26-30H2,1-10H3/b43-38-/t35-,37+,42-/m1/s1
InChIKeyBIVRUKMVBKGVCA-VNYPZLOCSA-N
MW782.08 g/mol
LogP9.09
Rot. Bonds22

About tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate

tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate (PubChem CID 163453915) has the molecular formula C45H71N3O8 and a molecular weight of 782.08 g/mol. Its IUPAC name is tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate
PubChem CID163453915
Molecular FormulaC45H71N3O8
Molecular Weight782.08 g/mol
Exact Mass781.52
IUPAC Nametert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate
SMILESCCOC[C@H](CCCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C/C(=C(/O)N(CC(C)C)c2cc(OCCCOCc3ccccc3)c(C(C)C)cn2)[C@@H]1O)CC(C)C
InChIInChI=1S/C45H71N3O8/c1-11-53-30-35(23-31(2)3)19-15-20-39(49)37-27-47(44(52)56-45(8,9)10)28-38(42(37)50)43(51)48(26-32(4)5)41-24-40(36(25-46-41)33(6)7)55-22-16-21-54-29-34-17-13-12-14-18-34/h12-14,17-18,24-25,31-33,35,37,42,50-51H,11,15-16,19-23,26-30H2,1-10H3/b43-38-/t35-,37+,42-/m1/s1
InChIKeyBIVRUKMVBKGVCA-VNYPZLOCSA-N
XLogP9.09
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.08
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R,5R)-3-[cyclopropyl-(4-ethoxy-5-ethyl-2-pyridinyl)carbamoyl]-5-[(3S)-3-(ethoxymethyl)-5-methylhexanoyl]-4-hydroxypiperidine-1-carboxylate
CID 159799168
tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate
CID 163746661
tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate
CID 170594310
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
CID 137385223
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732030
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 59494162
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate (CID 163453915) is tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate is CCOC[C@H](CCCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C/C(=C(/O)N(CC(C)C)c2cc(OCCCOCc3ccccc3)c(C(C)C)cn2)[C@@H]1O)CC(C)C.
What is the InChIKey of tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate?
The InChIKey is BIVRUKMVBKGVCA-VNYPZLOCSA-N. The full InChI is InChI=1S/C45H71N3O8/c1-11-53-30-35(23-31(2)3)19-15-20-39(49)37-27-47(44(52)56-45(8,9)10)28-38(42(37)50)43(51)48(26-32(4)5)41-24-40(36(25-46-41)33(6)7)55-22-16-21-54-29-34-17-13-12-14-18-34/h12-14,17-18,24-25,31-33,35,37,42,50-51H,11,15-16,19-23,26-30H2,1-10H3/b43-38-/t35-,37+,42-/m1/s1.
What are the key properties of tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate?
tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate has a molecular weight of 782.08 g/mol, XLogP of 9.09, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5Z)-3-[(5R)-5-(ethoxymethyl)-7-methyloctanoyl]-4-hydroxy-5-[hydroxy-[2-methylpropyl-[4-(3-phenylmethoxypropoxy)-5-propan-2-yl-2-pyridinyl]amino]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 163453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).