4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid

C38H45N5O8S3 — CID 142985664

IUPAC4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
SMILESCNc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/C(N)=N/C(=O)OC(C)(C)C)sc3SC)c2)c(NC(=O)NCCCCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C38H45N5O8S3/c1-23-19-26(40-5)21-29(42-36(46)41-17-8-7-9-18-50-27-15-13-24(14-16-27)34(44)45)32(23)25-11-10-12-28(20-25)54(48,49)31-22-30(53-35(31)52-6)33(39)43-37(47)51-38(2,3)4/h10-16,19-22,40H,7-9,17-18H2,1-6H3,(H,44,45)(H2,39,43,47)(H2,41,42,46)
InChIKeyUNRLAQAVPZLJAB-UHFFFAOYSA-N
MW796.01 g/mol
LogP8.03
Rot. Bonds15

About 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid

4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid (PubChem CID 142985664) has the molecular formula C38H45N5O8S3 and a molecular weight of 796.01 g/mol. Its IUPAC name is 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
PubChem CID142985664
Molecular FormulaC38H45N5O8S3
Molecular Weight796.01 g/mol
Exact Mass795.24
IUPAC Name4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
SMILESCNc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/C(N)=N/C(=O)OC(C)(C)C)sc3SC)c2)c(NC(=O)NCCCCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C38H45N5O8S3/c1-23-19-26(40-5)21-29(42-36(46)41-17-8-7-9-18-50-27-15-13-24(14-16-27)34(44)45)32(23)25-11-10-12-28(20-25)54(48,49)31-22-30(53-35(31)52-6)33(39)43-37(47)51-38(2,3)4/h10-16,19-22,40H,7-9,17-18H2,1-6H3,(H,44,45)(H2,39,43,47)(H2,41,42,46)
InChIKeyUNRLAQAVPZLJAB-UHFFFAOYSA-N
XLogP8.03
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid with MolForge

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Related Compounds

ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
CID 68953129
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[3-[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]anilino]-2-oxoethyl] methanesulfonate
CID 135980707
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
CID 173202536
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
CID 87900315
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid?
The IUPAC name of 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid (CID 142985664) is 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid.
What is the SMILES notation for 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid?
The canonical SMILES for 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid is CNc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(/C(N)=N/C(=O)OC(C)(C)C)sc3SC)c2)c(NC(=O)NCCCCCOc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid?
The InChIKey is UNRLAQAVPZLJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O8S3/c1-23-19-26(40-5)21-29(42-36(46)41-17-8-7-9-18-50-27-15-13-24(14-16-27)34(44)45)32(23)25-11-10-12-28(20-25)54(48,49)31-22-30(53-35(31)52-6)33(39)43-37(47)51-38(2,3)4/h10-16,19-22,40H,7-9,17-18H2,1-6H3,(H,44,45)(H2,39,43,47)(H2,41,42,46).
What are the key properties of 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid?
4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid has a molecular weight of 796.01 g/mol, XLogP of 8.03, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid is sourced from PubChem (CID 142985664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).