[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid

C56H73N5O7Si — CID 174895212

IUPAC[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCN(CC1CC1)C(=O)CCOCCc1ccc(CCN2C[C@H]3CC(N(C(=O)O)c4ccccc4-c4ccccc4)C[C@H]3C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C56H73N5O7Si/c1-56(2,3)69(4,5)68-51(47-21-23-50(62)54-48(47)22-24-52(63)58-54)35-57-28-30-60(36-41-19-20-41)53(64)27-32-67-31-26-40-17-15-39(16-18-40)25-29-59-37-43-33-45(34-44(43)38-59)61(55(65)66)49-14-10-9-13-46(49)42-11-7-6-8-12-42/h6-18,21-24,41,43-45,51,57,62H,19-20,25-38H2,1-5H3,(H,58,63)(H,65,66)/t43-,44+,45?,51-/m0/s1
InChIKeySJOFBVYNXFYWRZ-KTHRQAJDSA-N
MW956.31 g/mol
LogP9.88
Rot. Bonds22

About [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid

[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 174895212) has the molecular formula C56H73N5O7Si and a molecular weight of 956.31 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid
PubChem CID174895212
Molecular FormulaC56H73N5O7Si
Molecular Weight956.31 g/mol
Exact Mass955.53
IUPAC Name[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCN(CC1CC1)C(=O)CCOCCc1ccc(CCN2C[C@H]3CC(N(C(=O)O)c4ccccc4-c4ccccc4)C[C@H]3C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C56H73N5O7Si/c1-56(2,3)69(4,5)68-51(47-21-23-50(62)54-48(47)22-24-52(63)58-54)35-57-28-30-60(36-41-19-20-41)53(64)27-32-67-31-26-40-17-15-39(16-18-40)25-29-59-37-43-33-45(34-44(43)38-59)61(55(65)66)49-14-10-9-13-46(49)42-11-7-6-8-12-42/h6-18,21-24,41,43-45,51,57,62H,19-20,25-38H2,1-5H3,(H,58,63)(H,65,66)/t43-,44+,45?,51-/m0/s1
InChIKeySJOFBVYNXFYWRZ-KTHRQAJDSA-N
XLogP9.88
TPSA147.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.31
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid with MolForge

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Related Compounds

[(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 175318068
3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline
CID 145294147
3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
CID 142313648
(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate
CID 90239534
[5-[3-[6-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
CID 90240415
2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858456
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid
CID 90239880
tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 140756170
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(piperidin-4-ylmethylamino)ethyl]-8-hydroxy-1H-quinolin-2-one
CID 145136094
N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
CID 142313583
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118512943
2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 154405090

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid (CID 174895212) is [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid is CC(C)(C)[Si](C)(C)O[C@@H](CNCCN(CC1CC1)C(=O)CCOCCc1ccc(CCN2C[C@H]3CC(N(C(=O)O)c4ccccc4-c4ccccc4)C[C@H]3C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is SJOFBVYNXFYWRZ-KTHRQAJDSA-N. The full InChI is InChI=1S/C56H73N5O7Si/c1-56(2,3)69(4,5)68-51(47-21-23-50(62)54-48(47)22-24-52(63)58-54)35-57-28-30-60(36-41-19-20-41)53(64)27-32-67-31-26-40-17-15-39(16-18-40)25-29-59-37-43-33-45(34-44(43)38-59)61(55(65)66)49-14-10-9-13-46(49)42-11-7-6-8-12-42/h6-18,21-24,41,43-45,51,57,62H,19-20,25-38H2,1-5H3,(H,58,63)(H,65,66)/t43-,44+,45?,51-/m0/s1.
What are the key properties of [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid?
[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 956.31 g/mol, XLogP of 9.88, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 174895212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).