methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate

C27H33N5O4S2 — CID 68765967

IUPACmethyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3nc4ccccc4s3)cs2)C1=O
InChIInChI=1S/C27H33N5O4S2/c1-27(2,3)31-15-9-10-20(16(13-15)26(35)36-4)32-12-11-18(25(32)34)28-22(33)24-30-19(14-37-24)23-29-17-7-5-6-8-21(17)38-23/h5-8,14-16,18,20,31H,9-13H2,1-4H3,(H,28,33)/t15-,16-,18+,20+/m1/s1
InChIKeyXBHQFSOQNCFXER-HBXLWWENSA-N
MW555.73 g/mol
LogP3.85
Rot. Bonds6

About methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate

methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate (PubChem CID 68765967) has the molecular formula C27H33N5O4S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate
PubChem CID68765967
Molecular FormulaC27H33N5O4S2
Molecular Weight555.73 g/mol
Exact Mass555.20
IUPAC Namemethyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3nc4ccccc4s3)cs2)C1=O
InChIInChI=1S/C27H33N5O4S2/c1-27(2,3)31-15-9-10-20(16(13-15)26(35)36-4)32-12-11-18(25(32)34)28-22(33)24-30-19(14-37-24)23-29-17-7-5-6-8-21(17)38-23/h5-8,14-16,18,20,31H,9-13H2,1-4H3,(H,28,33)/t15-,16-,18+,20+/m1/s1
InChIKeyXBHQFSOQNCFXER-HBXLWWENSA-N
XLogP3.85
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate (CID 68765967) is methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2nc(-c3nc4ccccc4s3)cs2)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate?
The InChIKey is XBHQFSOQNCFXER-HBXLWWENSA-N. The full InChI is InChI=1S/C27H33N5O4S2/c1-27(2,3)31-15-9-10-20(16(13-15)26(35)36-4)32-12-11-18(25(32)34)28-22(33)24-30-19(14-37-24)23-29-17-7-5-6-8-21(17)38-23/h5-8,14-16,18,20,31H,9-13H2,1-4H3,(H,28,33)/t15-,16-,18+,20+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate has a molecular weight of 555.73 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 68765967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).