(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

C35H45F2N9O4 — CID 176814244

IUPAC(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCN)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C35H45F2N9O4/c1-2-40-35(50)45-34(39)42-14-6-12-30(32(48)43-19-27-28(36)17-26(47)18-29(27)37)44-33(49)31(46-20-23-8-3-4-9-24(23)21-46)22-10-5-11-25(16-22)41-15-7-13-38/h3-5,8-11,16-18,30-31,41,47H,2,6-7,12-15,19-21,38H2,1H3,(H,43,48)(H,44,49)(H4,39,40,42,45,50)/t30-,31+/m1/s1
InChIKeyNYCVGXUACRFRTO-JSOSNVBQSA-N
MW693.80 g/mol
LogP2.70
Rot. Bonds16

About (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814244) has the molecular formula C35H45F2N9O4 and a molecular weight of 693.80 g/mol. Its IUPAC name is (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
PubChem CID176814244
Molecular FormulaC35H45F2N9O4
Molecular Weight693.80 g/mol
Exact Mass693.36
IUPAC Name(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCN)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C35H45F2N9O4/c1-2-40-35(50)45-34(39)42-14-6-12-30(32(48)43-19-27-28(36)17-26(47)18-29(27)37)44-33(49)31(46-20-23-8-3-4-9-24(23)21-46)22-10-5-11-25(16-22)41-15-7-13-38/h3-5,8-11,16-18,30-31,41,47H,2,6-7,12-15,19-21,38H2,1H3,(H,43,48)(H,44,49)(H4,39,40,42,45,50)/t30-,31+/m1/s1
InChIKeyNYCVGXUACRFRTO-JSOSNVBQSA-N
XLogP2.70
TPSA199.23 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 52.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (CID 176814244) is (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCN)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The InChIKey is NYCVGXUACRFRTO-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H45F2N9O4/c1-2-40-35(50)45-34(39)42-14-6-12-30(32(48)43-19-27-28(36)17-26(47)18-29(27)37)44-33(49)31(46-20-23-8-3-4-9-24(23)21-46)22-10-5-11-25(16-22)41-15-7-13-38/h3-5,8-11,16-18,30-31,41,47H,2,6-7,12-15,19-21,38H2,1H3,(H,43,48)(H,44,49)(H4,39,40,42,45,50)/t30-,31+/m1/s1.
What are the key properties of (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 693.80 g/mol, XLogP of 2.70, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).