(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide

C29H28ClN7O4S — CID 59402200

IUPAC(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C29H28ClN7O4S/c30-23-7-12-27(37-20-31-34-35-37)22(19-23)6-13-28(38)33-26(18-21-4-2-1-3-5-21)29(39)32-24-8-10-25(11-9-24)36-14-16-42(40,41)17-15-36/h1-13,19-20,26H,14-18H2,(H,32,39)(H,33,38)/b13-6+/t26-/m0/s1
InChIKeyBBWPZKASDWOGOO-VMTASVPJSA-N
MW606.11 g/mol
LogP2.93
Rot. Bonds9

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide (PubChem CID 59402200) has the molecular formula C29H28ClN7O4S and a molecular weight of 606.11 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
PubChem CID59402200
Molecular FormulaC29H28ClN7O4S
Molecular Weight606.11 g/mol
Exact Mass605.16
IUPAC Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C29H28ClN7O4S/c30-23-7-12-27(37-20-31-34-35-37)22(19-23)6-13-28(38)33-26(18-21-4-2-1-3-5-21)29(39)32-24-8-10-25(11-9-24)36-14-16-42(40,41)17-15-36/h1-13,19-20,26H,14-18H2,(H,32,39)(H,33,38)/b13-6+/t26-/m0/s1
InChIKeyBBWPZKASDWOGOO-VMTASVPJSA-N
XLogP2.93
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.11
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide (CID 59402200) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide?
The InChIKey is BBWPZKASDWOGOO-VMTASVPJSA-N. The full InChI is InChI=1S/C29H28ClN7O4S/c30-23-7-12-27(37-20-31-34-35-37)22(19-23)6-13-28(38)33-26(18-21-4-2-1-3-5-21)29(39)32-24-8-10-25(11-9-24)36-14-16-42(40,41)17-15-36/h1-13,19-20,26H,14-18H2,(H,32,39)(H,33,38)/b13-6+/t26-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide has a molecular weight of 606.11 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 59402200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).