(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride

C25H33ClN6O4 — CID 169057954

IUPAC(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCOC2CC(C)(C)[C@@H](C(=O)Nc3ccccc3-c3ncccn3)N2C1=O.Cl
InChIInChI=1S/C25H32N6O4.ClH/c1-15(26-4)22(32)30-18-10-13-35-19-14-25(2,3)20(31(19)24(18)34)23(33)29-17-9-6-5-8-16(17)21-27-11-7-12-28-21;/h5-9,11-12,15,18-20,26H,10,13-14H2,1-4H3,(H,29,33)(H,30,32);1H/t15-,18-,19?,20+;/m0./s1
InChIKeyJCHPMUCBKXKMIO-FDKVUZPFSA-N
MW517.03 g/mol
LogP1.97
Rot. Bonds6

About (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride

(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride (PubChem CID 169057954) has the molecular formula C25H33ClN6O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride
PubChem CID169057954
Molecular FormulaC25H33ClN6O4
Molecular Weight517.03 g/mol
Exact Mass516.23
IUPAC Name(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCOC2CC(C)(C)[C@@H](C(=O)Nc3ccccc3-c3ncccn3)N2C1=O.Cl
InChIInChI=1S/C25H32N6O4.ClH/c1-15(26-4)22(32)30-18-10-13-35-19-14-25(2,3)20(31(19)24(18)34)23(33)29-17-9-6-5-8-16(17)21-27-11-7-12-28-21;/h5-9,11-12,15,18-20,26H,10,13-14H2,1-4H3,(H,29,33)(H,30,32);1H/t15-,18-,19?,20+;/m0./s1
InChIKeyJCHPMUCBKXKMIO-FDKVUZPFSA-N
XLogP1.97
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

(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
(9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 126712377
(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,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
CID 90201939
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)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 169057988
(4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]phenyl]ethyl]phenyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
CID 159456043
(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155137672
(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
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride?
The IUPAC name of (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride (CID 169057954) is (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride?
The canonical SMILES for (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCOC2CC(C)(C)[C@@H](C(=O)Nc3ccccc3-c3ncccn3)N2C1=O.Cl.
What is the InChIKey of (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride?
The InChIKey is JCHPMUCBKXKMIO-FDKVUZPFSA-N. The full InChI is InChI=1S/C25H32N6O4.ClH/c1-15(26-4)22(32)30-18-10-13-35-19-14-25(2,3)20(31(19)24(18)34)23(33)29-17-9-6-5-8-16(17)21-27-11-7-12-28-21;/h5-9,11-12,15,18-20,26H,10,13-14H2,1-4H3,(H,29,33)(H,30,32);1H/t15-,18-,19?,20+;/m0./s1.
What are the key properties of (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride?
(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride has a molecular weight of 517.03 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 169057954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).