ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate

C29H36N6O5S — CID 135135849

IUPACethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)c1[C@@H]1CC1/C(N)=C/N(C)N
InChIInChI=1S/C29H36N6O5S/c1-4-21-17-34(41(37,38)27-12-7-6-11-26(27)40-21)16-19-9-8-10-20(13-19)35-28(24(15-32-35)29(36)39-5-2)23-14-22(23)25(30)18-33(3)31/h6-13,15,18,21-23H,4-5,14,16-17,30-31H2,1-3H3/b25-18-/t21-,22?,23-/m1/s1
InChIKeyJMJCBCHMMDUKAY-OSPFCPJISA-N
MW580.71 g/mol
LogP3.12
Rot. Bonds9

About ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate

ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate (PubChem CID 135135849) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
PubChem CID135135849
Molecular FormulaC29H36N6O5S
Molecular Weight580.71 g/mol
Exact Mass580.25
IUPAC Nameethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)c1[C@@H]1CC1/C(N)=C/N(C)N
InChIInChI=1S/C29H36N6O5S/c1-4-21-17-34(41(37,38)27-12-7-6-11-26(27)40-21)16-19-9-8-10-20(13-19)35-28(24(15-32-35)29(36)39-5-2)23-14-22(23)25(30)18-33(3)31/h6-13,15,18,21-23H,4-5,14,16-17,30-31H2,1-3H3/b25-18-/t21-,22?,23-/m1/s1
InChIKeyJMJCBCHMMDUKAY-OSPFCPJISA-N
XLogP3.12
TPSA146.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate (CID 135135849) is ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)c1[C@@H]1CC1/C(N)=C/N(C)N.
What is the InChIKey of ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is JMJCBCHMMDUKAY-OSPFCPJISA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-4-21-17-34(41(37,38)27-12-7-6-11-26(27)40-21)16-19-9-8-10-20(13-19)35-28(24(15-32-35)29(36)39-5-2)23-14-22(23)25(30)18-33(3)31/h6-13,15,18,21-23H,4-5,14,16-17,30-31H2,1-3H3/b25-18-/t21-,22?,23-/m1/s1.
What are the key properties of ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 135135849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).