tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate

C35H41N5O8 — CID 165141049

IUPACtert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate
SMILESC=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCCN1CCN(C(=O)OC(C)(C)C)CC1)OCO3
InChIInChI=1S/C35H41N5O8/c1-20(2)35(44)25-14-27-30-23(17-40(27)31(41)24(25)18-45-32(35)42)22(21-13-28-29(47-19-46-28)15-26(21)37-30)16-36-7-6-8-38-9-11-39(12-10-38)33(43)48-34(3,4)5/h13-15,36,44H,1,6-12,16-19H2,2-5H3/t35-/m0/s1
InChIKeyRMPLBAXFZIQOPI-DHUJRADRSA-N
MW659.74 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate (PubChem CID 165141049) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate
PubChem CID165141049
Molecular FormulaC35H41N5O8
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Nametert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate
SMILESC=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCCN1CCN(C(=O)OC(C)(C)C)CC1)OCO3
InChIInChI=1S/C35H41N5O8/c1-20(2)35(44)25-14-27-30-23(17-40(27)31(41)24(25)18-45-32(35)42)22(21-13-28-29(47-19-46-28)15-26(21)37-30)16-36-7-6-8-38-9-11-39(12-10-38)33(43)48-34(3,4)5/h13-15,36,44H,1,6-12,16-19H2,2-5H3/t35-/m0/s1
InChIKeyRMPLBAXFZIQOPI-DHUJRADRSA-N
XLogP3.01
TPSA144.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[(5S)-5-ethyl-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]methylamino]ethyl]piperazine-1-carboxylate
CID 165141103
(5S)-5-ethyl-5-hydroxy-14-[[3-(4-methylpiperazin-1-yl)propylamino]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 165141065
(5S)-5-ethyl-5-hydroxy-14-[(4-hydroxybutylamino)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 139571868
5,14-diethyl-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 54403838
tert-butyl 4-[[(19S)-19-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(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazine-1-carboxylate
CID 166138794
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-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 165141058
N-[[(5S)-5-ethyl-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]-2-formamidoacetamide
CID 139571762
(5S)-5-ethyl-5-hydroxy-14-(2-piperidin-1-ylethyl)-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 146273932
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)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 139571917
2-[[(5S)-5-ethyl-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]methylamino]propanoic acid
CID 165078515
[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 135189995
(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
CID 170724276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate (CID 165141049) is tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate is C=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCCN1CCN(C(=O)OC(C)(C)C)CC1)OCO3.
What is the InChIKey of tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate?
The InChIKey is RMPLBAXFZIQOPI-DHUJRADRSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-20(2)35(44)25-14-27-30-23(17-40(27)31(41)24(25)18-45-32(35)42)22(21-13-28-29(47-19-46-28)15-26(21)37-30)16-36-7-6-8-38-9-11-39(12-10-38)33(43)48-34(3,4)5/h13-15,36,44H,1,6-12,16-19H2,2-5H3/t35-/m0/s1.
What are the key properties of tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate has a molecular weight of 659.74 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[(5S)-5-hydroxy-6,10-dioxo-5-prop-1-en-2-yl-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]methylamino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 165141049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).