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

C27H46N4O5S — CID 15045768

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H46N4O5S/c1-6-12-28-24(33)18(2)13-23(32)21(14-19-10-8-7-9-11-19)30-25(34)22(15-20-16-37-17-29-20)31-26(35)36-27(3,4)5/h16-19,21-23,32H,6-15H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/t18-,21+,22+,23+/m1/s1
InChIKeyCRUPIMGRMPRPPA-PVSGBFIBSA-N
MW538.76 g/mol
LogP3.95
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 15045768) 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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID15045768
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H46N4O5S/c1-6-12-28-24(33)18(2)13-23(32)21(14-19-10-8-7-9-11-19)30-25(34)22(15-20-16-37-17-29-20)31-26(35)36-27(3,4)5/h16-19,21-23,32H,6-15H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/t18-,21+,22+,23+/m1/s1
InChIKeyCRUPIMGRMPRPPA-PVSGBFIBSA-N
XLogP3.95
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 15045768) is tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CCCNC(=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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is CRUPIMGRMPRPPA-PVSGBFIBSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-6-12-28-24(33)18(2)13-23(32)21(14-19-10-8-7-9-11-19)30-25(34)22(15-20-16-37-17-29-20)31-26(35)36-27(3,4)5/h16-19,21-23,32H,6-15H2,1-5H3,(H,28,33)(H,30,34)(H,31,35)/t18-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-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-oxo-6-(propylamino)hexan-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 3.95, 13 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-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 15045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).