methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate

C25H34N4O5S — CID 138596122

IUPACmethyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N[C@H]1CCS[C@H]2CCCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C25H34N4O5S/c1-15(26-25(33)34-2)22(30)28-19-13-14-35-21-12-6-11-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,15,18-21H,5-6,8,10-14H2,1-2H3,(H,26,33)(H,27,31)(H,28,30)/t15?,18-,19+,20?,21+/m1/s1
InChIKeyXMVINWNRZNXJAY-GFKNVZDQSA-N
MW502.64 g/mol
LogP2.25
Rot. Bonds5

About methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 138596122) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID138596122
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Namemethyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N[C@H]1CCS[C@H]2CCCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C25H34N4O5S/c1-15(26-25(33)34-2)22(30)28-19-13-14-35-21-12-6-11-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,15,18-21H,5-6,8,10-14H2,1-2H3,(H,26,33)(H,27,31)(H,28,30)/t15?,18-,19+,20?,21+/m1/s1
InChIKeyXMVINWNRZNXJAY-GFKNVZDQSA-N
XLogP2.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
tert-butyl N-[1-oxo-1-[[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]propan-2-yl]carbamate
CID 123309408
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
tert-butyl N-[(2S)-1-[[(4S,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126706328
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
CID 165067150
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
CID 146026932
(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 166818267
5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 159254340
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 138596122) is methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N[C@H]1CCS[C@H]2CCCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.
What is the InChIKey of methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XMVINWNRZNXJAY-GFKNVZDQSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-15(26-25(33)34-2)22(30)28-19-13-14-35-21-12-6-11-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,15,18-21H,5-6,8,10-14H2,1-2H3,(H,26,33)(H,27,31)(H,28,30)/t15?,18-,19+,20?,21+/m1/s1.
What are the key properties of methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 502.64 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138596122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).