tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C47H58N4O7 — CID 158698870

IUPACtert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](C2=NC3=C(C2)c2cc4c(cc2CC3)-c2ccc(C3=CN=C([C@@H]5CC[C@H](C)C5C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2CO4)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H58N4O7/c1-25(2)43(50-45(53)56-8)44(52)42-26(3)9-12-33(42)38-18-30(21-48-38)28-10-13-32-31(16-28)24-57-41-20-34-29(17-36(32)41)11-14-37-35(34)19-39(49-37)40-15-27(23-55-7)22-51(40)46(54)58-47(4,5)6/h10,13,16-17,20-21,25-27,33,40,42-43H,9,11-12,14-15,18-19,22-24H2,1-8H3,(H,50,53)/t26-,27-,33-,40-,42?,43-/m0/s1
InChIKeyGIVXWSKXZPTSAH-ZCSQQWIFSA-N
MW791.00 g/mol
LogP8.82
Rot. Bonds9

About tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 158698870) has the molecular formula C47H58N4O7 and a molecular weight of 791.00 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID158698870
Molecular FormulaC47H58N4O7
Molecular Weight791.00 g/mol
Exact Mass790.43
IUPAC Nametert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](C2=NC3=C(C2)c2cc4c(cc2CC3)-c2ccc(C3=CN=C([C@@H]5CC[C@H](C)C5C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2CO4)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H58N4O7/c1-25(2)43(50-45(53)56-8)44(52)42-26(3)9-12-33(42)38-18-30(21-48-38)28-10-13-32-31(16-28)24-57-41-20-34-29(17-36(32)41)11-14-37-35(34)19-39(49-37)40-15-27(23-55-7)22-51(40)46(54)58-47(4,5)6/h10,13,16-17,20-21,25-27,33,40,42-43H,9,11-12,14-15,18-19,22-24H2,1-8H3,(H,50,53)/t26-,27-,33-,40-,42?,43-/m0/s1
InChIKeyGIVXWSKXZPTSAH-ZCSQQWIFSA-N
XLogP8.82
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-ethyl-2-[4-[6-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S,3S)-1-[(2S,4S)-2-[4-[6-[(2S,4S)-1-[(2S,3S)-2,3-dimethylpentanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidin-1-yl]-2,3-dimethylpentan-1-one;(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid
CID 159776788
methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118461382
tert-butyl (2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 129163961
(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 160531612
tert-butyl (2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159744128
formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157183157
tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157352390
tert-butyl (2S,4R)-4-(2-hydroxyethyl)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-[2-[9-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 158341883
2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
CID 157085546
tert-butyl (2S,4S)-2-[5-[13-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86708813
tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 90132763
tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 147122363

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 158698870) is tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](C2=NC3=C(C2)c2cc4c(cc2CC3)-c2ccc(C3=CN=C([C@@H]5CC[C@H](C)C5C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2CO4)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GIVXWSKXZPTSAH-ZCSQQWIFSA-N. The full InChI is InChI=1S/C47H58N4O7/c1-25(2)43(50-45(53)56-8)44(52)42-26(3)9-12-33(42)38-18-30(21-48-38)28-10-13-32-31(16-28)24-57-41-20-34-29(17-36(32)41)11-14-37-35(34)19-39(49-37)40-15-27(23-55-7)22-51(40)46(54)58-47(4,5)6/h10,13,16-17,20-21,25-27,33,40,42-43H,9,11-12,14-15,18-19,22-24H2,1-8H3,(H,50,53)/t26-,27-,33-,40-,42?,43-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 791.00 g/mol, XLogP of 8.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[17-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158698870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).