tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C28H39N7O5S — CID 145488712

IUPACtert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCS/C(N)=N\C(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C28H39N7O5S/c1-28(2,3)40-27(38)32-22-9-6-5-8-21(22)31-24(36)23-11-10-20(18-30-23)19-35(26(37)33-25(29)41-4)13-7-12-34-14-16-39-17-15-34/h5-6,8-11,18H,7,12-17,19H2,1-4H3,(H,31,36)(H,32,38)(H2,29,33,37)
InChIKeyWWLHFLDVHBZBMF-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.00
Rot. Bonds9

About tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 145488712) has the molecular formula C28H39N7O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID145488712
Molecular FormulaC28H39N7O5S
Molecular Weight585.73 g/mol
Exact Mass585.27
IUPAC Nametert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCS/C(N)=N\C(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C28H39N7O5S/c1-28(2,3)40-27(38)32-22-9-6-5-8-21(22)31-24(36)23-11-10-20(18-30-23)19-35(26(37)33-25(29)41-4)13-7-12-34-14-16-39-17-15-34/h5-6,8-11,18H,7,12-17,19H2,1-4H3,(H,31,36)(H,32,38)(H2,29,33,37)
InChIKeyWWLHFLDVHBZBMF-UHFFFAOYSA-N
XLogP4.00
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 145488712) is tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CS/C(N)=N\C(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is WWLHFLDVHBZBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5S/c1-28(2,3)40-27(38)32-22-9-6-5-8-21(22)31-24(36)23-11-10-20(18-30-23)19-35(26(37)33-25(29)41-4)13-7-12-34-14-16-39-17-15-34/h5-6,8-11,18H,7,12-17,19H2,1-4H3,(H,31,36)(H,32,38)(H2,29,33,37).
What are the key properties of tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 585.73 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 145488712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).