4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid

C38H66N2O6Si — CID 68777529

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid
SMILESCOCCCc1cn(C)c2ccc(CC(CC(NC(=O)OC(C)(C)C)C(CC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C38H66N2O6Si/c1-25(2)29(20-27-17-18-33-31(21-27)28(24-40(33)11)16-15-19-44-12)22-32(39-36(43)45-37(5,6)7)34(23-30(26(3)4)35(41)42)46-47(13,14)38(8,9)10/h17-18,21,24-26,29-30,32,34H,15-16,19-20,22-23H2,1-14H3,(H,39,43)(H,41,42)
InChIKeyRQUMVNHDNZOERK-UHFFFAOYSA-N
MW675.04 g/mol
LogP8.99
Rot. Bonds17

About 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid

4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid (PubChem CID 68777529) has the molecular formula C38H66N2O6Si and a molecular weight of 675.04 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid
PubChem CID68777529
Molecular FormulaC38H66N2O6Si
Molecular Weight675.04 g/mol
Exact Mass674.47
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid
SMILESCOCCCc1cn(C)c2ccc(CC(CC(NC(=O)OC(C)(C)C)C(CC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C38H66N2O6Si/c1-25(2)29(20-27-17-18-33-31(21-27)28(24-40(33)11)16-15-19-44-12)22-32(39-36(43)45-37(5,6)7)34(23-30(26(3)4)35(41)42)46-47(13,14)38(8,9)10/h17-18,21,24-26,29-30,32,34H,15-16,19-20,22-23H2,1-14H3,(H,39,43)(H,41,42)
InChIKeyRQUMVNHDNZOERK-UHFFFAOYSA-N
XLogP8.99
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.04
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625960
tert-butyl-[1-(2,2-dimethylpropanoylamino)-2-hydroxy-5-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-6-methylheptan-3-yl]carbamic acid
CID 66889116
(E,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnon-2-enoic acid
CID 163965466
(5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 67595757
4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 68783294
tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
CID 87192495
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 59630986
(2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 70334585
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate
CID 143053767
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid (CID 68777529) is 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid is COCCCc1cn(C)c2ccc(CC(CC(NC(=O)OC(C)(C)C)C(CC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)cc12.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid?
The InChIKey is RQUMVNHDNZOERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N2O6Si/c1-25(2)29(20-27-17-18-33-31(21-27)28(24-40(33)11)16-15-19-44-12)22-32(39-36(43)45-37(5,6)7)34(23-30(26(3)4)35(41)42)46-47(13,14)38(8,9)10/h17-18,21,24-26,29-30,32,34H,15-16,19-20,22-23H2,1-14H3,(H,39,43)(H,41,42).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid?
4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid has a molecular weight of 675.04 g/mol, XLogP of 8.99, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 68777529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).