(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

C26H19Cl2N7O3 — CID 59402001

IUPAC(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1noc2c(Cl)cccc12
InChIInChI=1S/C26H19Cl2N7O3/c27-18-10-11-22(35-15-29-33-34-35)17(14-18)9-12-23(36)30-21(13-16-5-2-1-3-6-16)26(37)31-25-19-7-4-8-20(28)24(19)38-32-25/h1-12,14-15,21H,13H2,(H,30,36)(H,31,32,37)/b12-9+/t21-/m0/s1
InChIKeyANNNAZWANUHLII-ZRFOIIEFSA-N
MW548.39 g/mol
LogP4.49
Rot. Bonds8

About (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 59402001) has the molecular formula C26H19Cl2N7O3 and a molecular weight of 548.39 g/mol. Its IUPAC name is (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
PubChem CID59402001
Molecular FormulaC26H19Cl2N7O3
Molecular Weight548.39 g/mol
Exact Mass547.09
IUPAC Name(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1noc2c(Cl)cccc12
InChIInChI=1S/C26H19Cl2N7O3/c27-18-10-11-22(35-15-29-33-34-35)17(14-18)9-12-23(36)30-21(13-16-5-2-1-3-6-16)26(37)31-25-19-7-4-8-20(28)24(19)38-32-25/h1-12,14-15,21H,13H2,(H,30,36)(H,31,32,37)/b12-9+/t21-/m0/s1
InChIKeyANNNAZWANUHLII-ZRFOIIEFSA-N
XLogP4.49
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 59402001) is (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1noc2c(Cl)cccc12.
What is the InChIKey of (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is ANNNAZWANUHLII-ZRFOIIEFSA-N. The full InChI is InChI=1S/C26H19Cl2N7O3/c27-18-10-11-22(35-15-29-33-34-35)17(14-18)9-12-23(36)30-21(13-16-5-2-1-3-6-16)26(37)31-25-19-7-4-8-20(28)24(19)38-32-25/h1-12,14-15,21H,13H2,(H,30,36)(H,31,32,37)/b12-9+/t21-/m0/s1.
What are the key properties of (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
(2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 548.39 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-chloro-1,2-benzoxazol-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 59402001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).