tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate

C29H37N5O4S2 — CID 138633066

IUPACtert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3cccs3)c1)C2=O
InChIInChI=1S/C29H37N5O4S2/c1-29(2,3)38-28(36)33(5)13-12-23(24-11-8-16-40-24)37-19-20-9-7-10-21(17-20)34-15-14-32(4)25-22(26(34)35)18-30-27(31-25)39-6/h7-11,16-18,23H,12-15,19H2,1-6H3/t23-/m1/s1
InChIKeyNTNHTEUGMZGEGT-HSZRJFAPSA-N
MW583.78 g/mol
LogP5.87
Rot. Bonds9

About tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate

tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate (PubChem CID 138633066) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
PubChem CID138633066
Molecular FormulaC29H37N5O4S2
Molecular Weight583.78 g/mol
Exact Mass583.23
IUPAC Nametert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3cccs3)c1)C2=O
InChIInChI=1S/C29H37N5O4S2/c1-29(2,3)38-28(36)33(5)13-12-23(24-11-8-16-40-24)37-19-20-9-7-10-21(17-20)34-15-14-32(4)25-22(26(34)35)18-30-27(31-25)39-6/h7-11,16-18,23H,12-15,19H2,1-6H3/t23-/m1/s1
InChIKeyNTNHTEUGMZGEGT-HSZRJFAPSA-N
XLogP5.87
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate (CID 138633066) is tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate is CSc1ncc2c(n1)N(C)CCN(c1cccc(CO[C@H](CCN(C)C(=O)OC(C)(C)C)c3cccs3)c1)C2=O.
What is the InChIKey of tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate?
The InChIKey is NTNHTEUGMZGEGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-29(2,3)38-28(36)33(5)13-12-23(24-11-8-16-40-24)37-19-20-9-7-10-21(17-20)34-15-14-32(4)25-22(26(34)35)18-30-27(31-25)39-6/h7-11,16-18,23H,12-15,19H2,1-6H3/t23-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate?
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate has a molecular weight of 583.78 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 138633066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).