tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate

C27H41N5O6S — CID 146873279

IUPACtert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/CCCNC(=O)OC(C)(C)C)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C27H41N5O6S/c1-6-8-20(21-13-19(14-22(33)37-21)36-15-18-9-10-18)31-24(34)27(28)16-39-23(32-27)17(2)29-11-7-12-30-25(35)38-26(3,4)5/h13-14,18,20H,6-12,15-16,28H2,1-5H3,(H,30,35)(H,31,34)/b29-17+/t20-,27+/m1/s1
InChIKeySOSUEVLTKDIMMP-NBIMGWSZSA-N
MW563.72 g/mol
LogP3.56
Rot. Bonds13

About tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate

tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate (PubChem CID 146873279) has the molecular formula C27H41N5O6S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate
PubChem CID146873279
Molecular FormulaC27H41N5O6S
Molecular Weight563.72 g/mol
Exact Mass563.28
IUPAC Nametert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/CCCNC(=O)OC(C)(C)C)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C27H41N5O6S/c1-6-8-20(21-13-19(14-22(33)37-21)36-15-18-9-10-18)31-24(34)27(28)16-39-23(32-27)17(2)29-11-7-12-30-25(35)38-26(3,4)5/h13-14,18,20H,6-12,15-16,28H2,1-5H3,(H,30,35)(H,31,34)/b29-17+/t20-,27+/m1/s1
InChIKeySOSUEVLTKDIMMP-NBIMGWSZSA-N
XLogP3.56
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate (CID 146873279) is tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate is CCC[C@@H](NC(=O)[C@]1(N)CSC(/C(C)=N/CCCNC(=O)OC(C)(C)C)=N1)c1cc(OCC2CC2)cc(=O)o1.
What is the InChIKey of tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate?
The InChIKey is SOSUEVLTKDIMMP-NBIMGWSZSA-N. The full InChI is InChI=1S/C27H41N5O6S/c1-6-8-20(21-13-19(14-22(33)37-21)36-15-18-9-10-18)31-24(34)27(28)16-39-23(32-27)17(2)29-11-7-12-30-25(35)38-26(3,4)5/h13-14,18,20H,6-12,15-16,28H2,1-5H3,(H,30,35)(H,31,34)/b29-17+/t20-,27+/m1/s1.
What are the key properties of tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate?
tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate has a molecular weight of 563.72 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(4R)-4-amino-4-[[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino]propyl]carbamate is sourced from PubChem (CID 146873279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).