1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C34H39F3N4O10S — CID 131736352

IUPAC1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1c(C(=O)NS(C)(=O)=O)ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C4(CCOCC4)Oc4ccccc43)cccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O8S.C2HF3O2/c1-5-43-27-23-10-8-9-21(22(23)13-14-24(27)30(38)35-45(4,40)41)19-36-25-11-6-7-12-26(25)44-32(15-17-42-18-16-32)28(31(36)39)34-29(37)20(2)33-3;3-2(4,5)1(6)7/h6-14,20,28,33H,5,15-19H2,1-4H3,(H,34,37)(H,35,38);(H,6,7)/t20-,28+;/m0./s1
InChIKeyDRJFKCWEKGAMTN-OBXZOGSWSA-N
MW752.76 g/mol
LogP3.13
Rot. Bonds9

About 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131736352) has the molecular formula C34H39F3N4O10S and a molecular weight of 752.76 g/mol. Its IUPAC name is 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131736352
Molecular FormulaC34H39F3N4O10S
Molecular Weight752.76 g/mol
Exact Mass752.23
IUPAC Name1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1c(C(=O)NS(C)(=O)=O)ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C4(CCOCC4)Oc4ccccc43)cccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O8S.C2HF3O2/c1-5-43-27-23-10-8-9-21(22(23)13-14-24(27)30(38)35-45(4,40)41)19-36-25-11-6-7-12-26(25)44-32(15-17-42-18-16-32)28(31(36)39)34-29(37)20(2)33-3;3-2(4,5)1(6)7/h6-14,20,28,33H,5,15-19H2,1-4H3,(H,34,37)(H,35,38);(H,6,7)/t20-,28+;/m0./s1
InChIKeyDRJFKCWEKGAMTN-OBXZOGSWSA-N
XLogP3.13
TPSA189.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.76
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712972
6-Methoxy-5-(((S)-3-((S)-2-(methylamino)propanamido)-4-oxo-2',3',5',6'-tetrahydro-3H-spiro[benzo[b][1,4]oxazepine-2,4'-pyran]-5(4H)-yl)methyl)-2-naphthoic acid trifluoroacetate
CID 72712974
6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid
CID 71819720
4-[((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydroxy-4-[3-(methanesulfonyl-methyl-amino)-5-((R)-1-phenyl-ethylcarbamoyl)-benzoylamino]-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid
CID 16725331
4-[((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydroxy-4-[3-(methanesulfonyl-methyl-amino)-5-((R)-1-phenylethylcarbamoyl)-benzoylamino]-pentanoylamino}-3-methylbutyrylamino)-methyl]-benzoic acid methyl ester
CID 44588633
(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 72712973
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
CID 73054292
(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
CID 73054855
5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid
CID 73054857
(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
CID 73057219
methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 73058107

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 131736352) is 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is CCOc1c(C(=O)NS(C)(=O)=O)ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C4(CCOCC4)Oc4ccccc43)cccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DRJFKCWEKGAMTN-OBXZOGSWSA-N. The full InChI is InChI=1S/C32H38N4O8S.C2HF3O2/c1-5-43-27-23-10-8-9-21(22(23)13-14-24(27)30(38)35-45(4,40)41)19-36-25-11-6-7-12-26(25)44-32(15-17-42-18-16-32)28(31(36)39)34-29(37)20(2)33-3;3-2(4,5)1(6)7/h6-14,20,28,33H,5,15-19H2,1-4H3,(H,34,37)(H,35,38);(H,6,7)/t20-,28+;/m0./s1.
What are the key properties of 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 752.76 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131736352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).