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

C27H46N4O5S — CID 15045729

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H46N4O5S/c1-17(2)20(24(33)28-6)14-23(32)21(12-18-10-8-7-9-11-18)30-25(34)22(13-19-15-37-16-29-19)31-26(35)36-27(3,4)5/h15-18,20-23,32H,7-14H2,1-6H3,(H,28,33)(H,30,34)(H,31,35)/t20?,21-,22-,23-/m0/s1
InChIKeyTZRCFUDTWGZPDY-KVROEHFOSA-N
MW538.76 g/mol
LogP3.80
Rot. Bonds12

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

tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 15045729) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID15045729
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H46N4O5S/c1-17(2)20(24(33)28-6)14-23(32)21(12-18-10-8-7-9-11-18)30-25(34)22(13-19-15-37-16-29-19)31-26(35)36-27(3,4)5/h15-18,20-23,32H,7-14H2,1-6H3,(H,28,33)(H,30,34)(H,31,35)/t20?,21-,22-,23-/m0/s1
InChIKeyTZRCFUDTWGZPDY-KVROEHFOSA-N
XLogP3.80
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 15045729) is tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is TZRCFUDTWGZPDY-KVROEHFOSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-17(2)20(24(33)28-6)14-23(32)21(12-18-10-8-7-9-11-18)30-25(34)22(13-19-15-37-16-29-19)31-26(35)36-27(3,4)5/h15-18,20-23,32H,7-14H2,1-6H3,(H,28,33)(H,30,34)(H,31,35)/t20?,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 538.76 g/mol, XLogP of 3.80, 12 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,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(methylcarbamoyl)heptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 15045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).