tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C24H42N4O6S — CID 14989088

IUPACtert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)(C)O
InChIInChI=1S/C24H42N4O6S/c1-14(2)9-17(19(29)11-16(20(30)25-8)24(6,7)33)27-21(31)18(10-15-12-35-13-26-15)28-22(32)34-23(3,4)5/h12-14,16-19,29,33H,9-11H2,1-8H3,(H,25,30)(H,27,31)(H,28,32)/t16-,17+,18+,19+/m1/s1
InChIKeyRUXCHDHSSIYUHC-XWSJACJDSA-N
MW514.69 g/mol
LogP1.99
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 14989088) has the molecular formula C24H42N4O6S and a molecular weight of 514.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID14989088
Molecular FormulaC24H42N4O6S
Molecular Weight514.69 g/mol
Exact Mass514.28
IUPAC Nametert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)(C)O
InChIInChI=1S/C24H42N4O6S/c1-14(2)9-17(19(29)11-16(20(30)25-8)24(6,7)33)27-21(31)18(10-15-12-35-13-26-15)28-22(32)34-23(3,4)5/h12-14,16-19,29,33H,9-11H2,1-8H3,(H,25,30)(H,27,31)(H,28,32)/t16-,17+,18+,19+/m1/s1
InChIKeyRUXCHDHSSIYUHC-XWSJACJDSA-N
XLogP1.99
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 14989088) is tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)(C)O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is RUXCHDHSSIYUHC-XWSJACJDSA-N. The full InChI is InChI=1S/C24H42N4O6S/c1-14(2)9-17(19(29)11-16(20(30)25-8)24(6,7)33)27-21(31)18(10-15-12-35-13-26-15)28-22(32)34-23(3,4)5/h12-14,16-19,29,33H,9-11H2,1-8H3,(H,25,30)(H,27,31)(H,28,32)/t16-,17+,18+,19+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 514.69 g/mol, XLogP of 1.99, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4S,5S,7S)-5,8-dihydroxy-2,8-dimethyl-7-(methylcarbamoyl)nonan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 14989088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).