ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

C28H26ClIN6O4 — CID 163529093

IUPACethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2N2N=NN=I2)cc1
InChIInChI=1S/C28H26ClIN6O4/c1-2-40-27(38)17-20-8-12-23(13-9-20)31-28(39)24(16-19-6-4-3-5-7-19)32-26(37)15-10-21-18-22(29)11-14-25(21)36-30-33-34-35-36/h3-15,18,24H,2,16-17H2,1H3,(H,31,39)(H,32,37)/b15-10+/t24-/m0/s1
InChIKeyDRJFBBAXWJCQIG-RLMNYEENSA-N
MW672.91 g/mol
LogP6.00
Rot. Bonds11

About ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (PubChem CID 163529093) has the molecular formula C28H26ClIN6O4 and a molecular weight of 672.91 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
PubChem CID163529093
Molecular FormulaC28H26ClIN6O4
Molecular Weight672.91 g/mol
Exact Mass672.07
IUPAC Nameethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2N2N=NN=I2)cc1
InChIInChI=1S/C28H26ClIN6O4/c1-2-40-27(38)17-20-8-12-23(13-9-20)31-28(39)24(16-19-6-4-3-5-7-19)32-26(37)15-10-21-18-22(29)11-14-25(21)36-30-33-34-35-36/h3-15,18,24H,2,16-17H2,1H3,(H,31,39)(H,32,37)/b15-10+/t24-/m0/s1
InChIKeyDRJFBBAXWJCQIG-RLMNYEENSA-N
XLogP6.00
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (CID 163529093) is ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2N2N=NN=I2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The InChIKey is DRJFBBAXWJCQIG-RLMNYEENSA-N. The full InChI is InChI=1S/C28H26ClIN6O4/c1-2-40-27(38)17-20-8-12-23(13-9-20)31-28(39)24(16-19-6-4-3-5-7-19)32-26(37)15-10-21-18-22(29)11-14-25(21)36-30-33-34-35-36/h3-15,18,24H,2,16-17H2,1H3,(H,31,39)(H,32,37)/b15-10+/t24-/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate has a molecular weight of 672.91 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(1λ3-ioda-2,3,4,5-tetrazacyclopenta-3,5-dien-2-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 163529093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).