tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate

C46H54N6O9 — CID 11262953

IUPACtert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C46H54N6O9/c1-43(2,3)60-41(54)49-40(51(42(55)61-44(4,5)6)25-28-9-13-30(14-10-28)52(57)58)47-19-17-26-11-15-33-31(21-26)32-23-46(56)35-22-29-12-16-34(53)38-36(29)45(46,39(59-38)37(32)48-33)18-20-50(35)24-27-7-8-27/h9-16,21,27,35,39,48,53,56H,7-8,17-20,22-25H2,1-6H3,(H,47,49,54)/t35-,39+,45+,46-/m1/s1
InChIKeyFQZMZDXSPGNZIO-KCDZZLJTSA-N
MW834.97 g/mol
LogP7.34
Rot. Bonds8

About tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate

tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 11262953) has the molecular formula C46H54N6O9 and a molecular weight of 834.97 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID11262953
Molecular FormulaC46H54N6O9
Molecular Weight834.97 g/mol
Exact Mass834.40
IUPAC Nametert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C46H54N6O9/c1-43(2,3)60-41(54)49-40(51(42(55)61-44(4,5)6)25-28-9-13-30(14-10-28)52(57)58)47-19-17-26-11-15-33-31(21-26)32-23-46(56)35-22-29-12-16-34(53)38-36(29)45(46,39(59-38)37(32)48-33)18-20-50(35)24-27-7-8-27/h9-16,21,27,35,39,48,53,56H,7-8,17-20,22-25H2,1-6H3,(H,47,49,54)/t35-,39+,45+,46-/m1/s1
InChIKeyFQZMZDXSPGNZIO-KCDZZLJTSA-N
XLogP7.34
TPSA192.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-aminophenyl)methyl]-N-[N'-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135712829
2-[(1S,2S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 126479998
2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 23328402
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(1S,2S)-22-(cyclopropylmethyl)-7-ethenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 59925428
benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate
CID 11787305
N'-[(1S,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methanimidamide;dihydrochloride
CID 90479777
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate
CID 15971766
tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 135519015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 11262953) is tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is FQZMZDXSPGNZIO-KCDZZLJTSA-N. The full InChI is InChI=1S/C46H54N6O9/c1-43(2,3)60-41(54)49-40(51(42(55)61-44(4,5)6)25-28-9-13-30(14-10-28)52(57)58)47-19-17-26-11-15-33-31(21-26)32-23-46(56)35-22-29-12-16-34(53)38-36(29)45(46,39(59-38)37(32)48-33)18-20-50(35)24-27-7-8-27/h9-16,21,27,35,39,48,53,56H,7-8,17-20,22-25H2,1-6H3,(H,47,49,54)/t35-,39+,45+,46-/m1/s1.
What are the key properties of tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate?
tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 834.97 g/mol, XLogP of 7.34, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 11262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).