tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C25H42N4O5S — CID 15045762

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O5S/c1-16(22(31)26-5)11-21(30)19(12-17-9-7-6-8-10-17)28-23(32)20(13-18-14-35-15-27-18)29-24(33)34-25(2,3)4/h14-17,19-21,30H,6-13H2,1-5H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19+,20+,21+/m1/s1
InChIKeyIXQBUGVZWZVBNL-SEVLPDGMSA-N
MW510.70 g/mol
LogP3.17
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 15045762) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID15045762
Molecular FormulaC25H42N4O5S
Molecular Weight510.70 g/mol
Exact Mass510.29
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O5S/c1-16(22(31)26-5)11-21(30)19(12-17-9-7-6-8-10-17)28-23(32)20(13-18-14-35-15-27-18)29-24(33)34-25(2,3)4/h14-17,19-21,30H,6-13H2,1-5H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19+,20+,21+/m1/s1
InChIKeyIXQBUGVZWZVBNL-SEVLPDGMSA-N
XLogP3.17
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-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-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 15045762) is tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-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-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is IXQBUGVZWZVBNL-SEVLPDGMSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-16(22(31)26-5)11-21(30)19(12-17-9-7-6-8-10-17)28-23(32)20(13-18-14-35-15-27-18)29-24(33)34-25(2,3)4/h14-17,19-21,30H,6-13H2,1-5H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 510.70 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 15045762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).