3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid

C26H31N5O4S — CID 177260582

IUPAC3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid
SMILESCCCSc1cc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)O)cc3)c2c1
InChIInChI=1S/C26H31N5O4S/c1-5-14-36-20-15-21(27-12-13-28-25(34)35-26(2,3)4)24-22(16-20)31(30-29-24)17-19-8-6-18(7-9-19)10-11-23(32)33/h6-9,15-16,27H,5,12-14,17H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyOCWBKVDXYQLOTE-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.35
Rot. Bonds9

About 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid

3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid (PubChem CID 177260582) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid
PubChem CID177260582
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid
SMILESCCCSc1cc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)O)cc3)c2c1
InChIInChI=1S/C26H31N5O4S/c1-5-14-36-20-15-21(27-12-13-28-25(34)35-26(2,3)4)24-22(16-20)31(30-29-24)17-19-8-6-18(7-9-19)10-11-23(32)33/h6-9,15-16,27H,5,12-14,17H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyOCWBKVDXYQLOTE-UHFFFAOYSA-N
XLogP4.35
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
CID 145209201
tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
CID 168958905
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[2-(5-methylsulfanyl-2-nitrosoanilino)ethyl]carbamate
CID 129309383
tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate
CID 168959958
1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 91607578
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755843
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid (CID 177260582) is 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid is CCCSc1cc(NCCNC(=O)OC(C)(C)C)c2nnn(Cc3ccc(C#CC(=O)O)cc3)c2c1.
What is the InChIKey of 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid?
The InChIKey is OCWBKVDXYQLOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-14-36-20-15-21(27-12-13-28-25(34)35-26(2,3)4)24-22(16-20)31(30-29-24)17-19-8-6-18(7-9-19)10-11-23(32)33/h6-9,15-16,27H,5,12-14,17H2,1-4H3,(H,28,34)(H,32,33).
What are the key properties of 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid?
3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid has a molecular weight of 509.63 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 177260582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).