tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate

C20H37N5O6S — CID 59682888

IUPACtert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
SMILESCN(C)S(O)(O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)NCc1cccnc1
InChIInChI=1S/C20H37N5O6S/c1-20(2,3)31-19(28)24-16(10-6-7-12-23-32(29,30)25(4)5)17(26)18(27)22-14-15-9-8-11-21-13-15/h8-9,11,13,16-17,23,26,29-30H,6-7,10,12,14H2,1-5H3,(H,22,27)(H,24,28)/t16-,17?/m0/s1
InChIKeyIZQUHGTVIZTPFT-BHWOMJMDSA-N
MW475.61 g/mol
LogP1.85
Rot. Bonds12

About tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate

tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate (PubChem CID 59682888) has the molecular formula C20H37N5O6S and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
PubChem CID59682888
Molecular FormulaC20H37N5O6S
Molecular Weight475.61 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
SMILESCN(C)S(O)(O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)NCc1cccnc1
InChIInChI=1S/C20H37N5O6S/c1-20(2,3)31-19(28)24-16(10-6-7-12-23-32(29,30)25(4)5)17(26)18(27)22-14-15-9-8-11-21-13-15/h8-9,11,13,16-17,23,26,29-30H,6-7,10,12,14H2,1-5H3,(H,22,27)(H,24,28)/t16-,17?/m0/s1
InChIKeyIZQUHGTVIZTPFT-BHWOMJMDSA-N
XLogP1.85
TPSA156.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate (CID 59682888) is tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate is CN(C)S(O)(O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)NCc1cccnc1.
What is the InChIKey of tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The InChIKey is IZQUHGTVIZTPFT-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H37N5O6S/c1-20(2,3)31-19(28)24-16(10-6-7-12-23-32(29,30)25(4)5)17(26)18(27)22-14-15-9-8-11-21-13-15/h8-9,11,13,16-17,23,26,29-30H,6-7,10,12,14H2,1-5H3,(H,22,27)(H,24,28)/t16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate has a molecular weight of 475.61 g/mol, XLogP of 1.85, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 59682888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).