(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

C27H40N4O4 — CID 166818204

IUPAC(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCCC1(CC)CC2OCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H40N4O4/c1-5-27(6-2)16-22-31(26(34)21(14-15-35-22)30-24(32)17(3)28-4)23(27)25(33)29-20-13-9-11-18-10-7-8-12-19(18)20/h7-8,10,12,17,20-23,28H,5-6,9,11,13-16H2,1-4H3,(H,29,33)(H,30,32)/t17-,20+,21-,22?,23?/m0/s1
InChIKeyKCWHJOHGRHJFET-OAPLPFNWSA-N
MW484.64 g/mol
LogP2.43
Rot. Bonds7

About (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (PubChem CID 166818204) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

Molecular Properties

Compound Name(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
PubChem CID166818204
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCCC1(CC)CC2OCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H40N4O4/c1-5-27(6-2)16-22-31(26(34)21(14-15-35-22)30-24(32)17(3)28-4)23(27)25(33)29-20-13-9-11-18-10-7-8-12-19(18)20/h7-8,10,12,17,20-23,28H,5-6,9,11,13-16H2,1-4H3,(H,29,33)(H,30,32)/t17-,20+,21-,22?,23?/m0/s1
InChIKeyKCWHJOHGRHJFET-OAPLPFNWSA-N
XLogP2.43
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide with MolForge

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Related Compounds

(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 157035266
(4S,9aS)-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-8,1'-cyclopentane]-7-carboxamide
CID 146561543
(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
CID 148731104
(4S,9aS)-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-8,4'-cyclopentene]-7-carboxamide
CID 155188184
tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90201932
(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467913
(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
(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
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The IUPAC name of (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (CID 166818204) is (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.
What is the SMILES notation for (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The canonical SMILES for (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is CCC1(CC)CC2OCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The InChIKey is KCWHJOHGRHJFET-OAPLPFNWSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-5-27(6-2)16-22-31(26(34)21(14-15-35-22)30-24(32)17(3)28-4)23(27)25(33)29-20-13-9-11-18-10-7-8-12-19(18)20/h7-8,10,12,17,20-23,28H,5-6,9,11,13-16H2,1-4H3,(H,29,33)(H,30,32)/t17-,20+,21-,22?,23?/m0/s1.
What are the key properties of (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is sourced from PubChem (CID 166818204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).