ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate

C27H30Cl2N6O6 — CID 70296562

IUPACethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate
SMILESCCOC(=O)CC(NC(=O)[C@H](C)N1CCOC2C=CC=CC2C1=O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N6O6/c1-3-40-25(37)14-21(22(36)15-35-24(31-32-33-35)13-18-19(28)8-6-9-20(18)29)30-26(38)16(2)34-11-12-41-23-10-5-4-7-17(23)27(34)39/h4-10,16-17,21,23H,3,11-15H2,1-2H3,(H,30,38)/t16-,17?,21?,23?/m0/s1
InChIKeyYKSFMDCRYHDBFQ-AFYVJPDQSA-N
MW605.48 g/mol
LogP1.94
Rot. Bonds11

About ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate

ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate (PubChem CID 70296562) has the molecular formula C27H30Cl2N6O6 and a molecular weight of 605.48 g/mol. Its IUPAC name is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate
PubChem CID70296562
Molecular FormulaC27H30Cl2N6O6
Molecular Weight605.48 g/mol
Exact Mass604.16
IUPAC Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate
SMILESCCOC(=O)CC(NC(=O)[C@H](C)N1CCOC2C=CC=CC2C1=O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N6O6/c1-3-40-25(37)14-21(22(36)15-35-24(31-32-33-35)13-18-19(28)8-6-9-20(18)29)30-26(38)16(2)34-11-12-41-23-10-5-4-7-17(23)27(34)39/h4-10,16-17,21,23H,3,11-15H2,1-2H3,(H,30,38)/t16-,17?,21?,23?/m0/s1
InChIKeyYKSFMDCRYHDBFQ-AFYVJPDQSA-N
XLogP1.94
TPSA145.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate?
The IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate (CID 70296562) is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate is CCOC(=O)CC(NC(=O)[C@H](C)N1CCOC2C=CC=CC2C1=O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate?
The InChIKey is YKSFMDCRYHDBFQ-AFYVJPDQSA-N. The full InChI is InChI=1S/C27H30Cl2N6O6/c1-3-40-25(37)14-21(22(36)15-35-24(31-32-33-35)13-18-19(28)8-6-9-20(18)29)30-26(38)16(2)34-11-12-41-23-10-5-4-7-17(23)27(34)39/h4-10,16-17,21,23H,3,11-15H2,1-2H3,(H,30,38)/t16-,17?,21?,23?/m0/s1.
What are the key properties of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate?
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate has a molecular weight of 605.48 g/mol, XLogP of 1.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate is sourced from PubChem (CID 70296562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).