tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate

C28H24N4O6 — CID 10207808

IUPACtert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate
SMILESCOc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)CNC(=O)OC(C)(C)C)C(=O)NC3=O
InChIInChI=1S/C28H24N4O6/c1-28(2,3)38-27(36)29-13-20(33)32-18-10-9-15(37-4)12-16(18)21-22-24(26(35)30-25(22)34)31-17-8-6-5-7-14(17)11-19(31)23(21)32/h5-12H,13H2,1-4H3,(H,29,36)(H,30,34,35)
InChIKeyQVYHSSHHTWFSBA-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate (PubChem CID 10207808) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate
PubChem CID10207808
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Nametert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate
SMILESCOc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)CNC(=O)OC(C)(C)C)C(=O)NC3=O
InChIInChI=1S/C28H24N4O6/c1-28(2,3)38-27(36)29-13-20(33)32-18-10-9-15(37-4)12-16(18)21-22-24(26(35)30-25(22)34)31-17-8-6-5-7-14(17)11-19(31)23(21)32/h5-12H,13H2,1-4H3,(H,29,36)(H,30,34,35)
InChIKeyQVYHSSHHTWFSBA-UHFFFAOYSA-N
XLogP4.26
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 10185222
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[2-(2-amino-3-carbamoylpyrido[2,3-b]indol-9-yl)-2-oxoethyl]carbamate
CID 24900747
tert-butyl N-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576936
tert-butyl N-[2-[3-(4-methoxyphenyl)quinolin-2-yl]ethyl]carbamate
CID 69031799
7-methoxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 165437373
tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060388
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
tert-butyl N-(1-benzoyl-5-methoxyindole-2-carbonyl)carbamate
CID 166446646
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[(3S)-5-methoxy-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate (CID 10207808) is tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate is COc1ccc2c(c1)c1c3c(n4c5ccccc5cc4c1n2C(=O)CNC(=O)OC(C)(C)C)C(=O)NC3=O.
What is the InChIKey of tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate?
The InChIKey is QVYHSSHHTWFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-28(2,3)38-27(36)29-13-20(33)32-18-10-9-15(37-4)12-16(18)21-22-24(26(35)30-25(22)34)31-17-8-6-5-7-14(17)11-19(31)23(21)32/h5-12H,13H2,1-4H3,(H,29,36)(H,30,34,35).
What are the key properties of tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate has a molecular weight of 512.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 10207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).