(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

C27H38N4O4 — CID 155188184

IUPAC(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
SMILESCN[C@@H](C)C(O)N[C@H]1CCO[C@H]2CC3(CC=CC3)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C27H38N4O4/c1-17(28-2)24(32)30-21-12-15-35-22-16-27(13-5-6-14-27)23(31(22)26(21)34)25(33)29-20-11-7-9-18-8-3-4-10-19(18)20/h3-6,8,10,17,20-24,28,30,32H,7,9,11-16H2,1-2H3,(H,29,33)/t17-,20+,21-,22-,23?,24?/m0/s1
InChIKeyQAXXIDLJPFEEMP-ONIFOSQBSA-N
MW482.63 g/mol
LogP1.75
Rot. Bonds6

About (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

(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 (PubChem CID 155188184) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155188184
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name(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
SMILESCN[C@@H](C)C(O)N[C@H]1CCO[C@H]2CC3(CC=CC3)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C27H38N4O4/c1-17(28-2)24(32)30-21-12-15-35-22-16-27(13-5-6-14-27)23(31(22)26(21)34)25(33)29-20-11-7-9-18-8-3-4-10-19(18)20/h3-6,8,10,17,20-24,28,30,32H,7,9,11-16H2,1-2H3,(H,29,33)/t17-,20+,21-,22-,23?,24?/m0/s1
InChIKeyQAXXIDLJPFEEMP-ONIFOSQBSA-N
XLogP1.75
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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)-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
(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
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)-N-[2-[[2-[[(4S,9aS)-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-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146561228
(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,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
(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
(8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160566397
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(O)N[C@H]1CCO[C@H]2CC3(CC=CC3)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (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?
The InChIKey is QAXXIDLJPFEEMP-ONIFOSQBSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-17(28-2)24(32)30-21-12-15-35-22-16-27(13-5-6-14-27)23(31(22)26(21)34)25(33)29-20-11-7-9-18-8-3-4-10-19(18)20/h3-6,8,10,17,20-24,28,30,32H,7,9,11-16H2,1-2H3,(H,29,33)/t17-,20+,21-,22-,23?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.63 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155188184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).