tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate

C28H29N3O8 — CID 146251573

IUPACtert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate
SMILESCCCCc1c2c(nc3cc4c(c(NC(=O)OC(C)(C)C)c13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O
InChIInChI=1S/C28H29N3O8/c1-5-6-7-13-15-10-31-18(8-14-16(25(31)33)11-36-26(34)23(14)32)21(15)29-17-9-19-24(38-12-37-19)22(20(13)17)30-27(35)39-28(2,3)4/h8-9,23,32H,5-7,10-12H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyNXSFVJMNMPHLAC-QHCPKHFHSA-N
MW535.55 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate

tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate (PubChem CID 146251573) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate
PubChem CID146251573
Molecular FormulaC28H29N3O8
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate
SMILESCCCCc1c2c(nc3cc4c(c(NC(=O)OC(C)(C)C)c13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O
InChIInChI=1S/C28H29N3O8/c1-5-6-7-13-15-10-31-18(8-14-16(25(31)33)11-36-26(34)23(14)32)21(15)29-17-9-19-24(38-12-37-19)22(20(13)17)30-27(35)39-28(2,3)4/h8-9,23,32H,5-7,10-12H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyNXSFVJMNMPHLAC-QHCPKHFHSA-N
XLogP3.93
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate with MolForge

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Related Compounds

10-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842132
14-(3-chloropropyl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 167175256
ethane;2-hydroxy-N-[(5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]acetamide
CID 171629716
2-amino-N-[3-[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethyl]acetamide
CID 170280812
(19S)-7-amino-10-butyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 166138708
ethane;5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373476
8-amino-10-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842079
ethane;10-ethyl-19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 156842221
N-[(10-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)methyl]-2-hydroxyacetamide
CID 156842082
6-fluoro-19-hydroxy-10-[2-[2-hydroxyethyl(methyl)amino]ethyl]-7-methyl-8-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170751523
(19S)-10-ethyl-6-fluoro-19-hydroxy-7-methyl-8-[(E)-prop-1-enyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 156842058
26-amino-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
CID 170346977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate (CID 146251573) is tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate is CCCCc1c2c(nc3cc4c(c(NC(=O)OC(C)(C)C)c13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O.
What is the InChIKey of tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate?
The InChIKey is NXSFVJMNMPHLAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O8/c1-5-6-7-13-15-10-31-18(8-14-16(25(31)33)11-36-26(34)23(14)32)21(15)29-17-9-19-24(38-12-37-19)22(20(13)17)30-27(35)39-28(2,3)4/h8-9,23,32H,5-7,10-12H2,1-4H3,(H,30,35)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate?
tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate has a molecular weight of 535.55 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-14-butyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-16-yl]carbamate is sourced from PubChem (CID 146251573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).