(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

C48H64F2N12O7 — CID 176814282

IUPAC(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNc3c(NCCCCCCN)c(=O)c3=O)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C48H64F2N12O7/c1-2-39(64)54-23-24-58-48(69)61-47(52)57-20-11-17-38(45(67)59-27-33-35(49)25-32(63)26-36(33)50)60-46(68)42(30-13-6-5-7-14-30)62-28-31-15-10-16-37(34(31)29-62)53-21-12-22-56-41-40(43(65)44(41)66)55-19-9-4-3-8-18-51/h5-7,10,13-16,25-26,38,42,53,55-56,63H,2-4,8-9,11-12,17-24,27-29,51H2,1H3,(H,54,64)(H,59,67)(H,60,68)(H4,52,57,58,61,69)/t38-,42+/m1/s1
InChIKeyPYLWISGXWHIORQ-GTZDIBSYSA-N
MW959.11 g/mol
LogP2.89
Rot. Bonds28

About (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814282) has the molecular formula C48H64F2N12O7 and a molecular weight of 959.11 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
PubChem CID176814282
Molecular FormulaC48H64F2N12O7
Molecular Weight959.11 g/mol
Exact Mass958.50
IUPAC Name(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNc3c(NCCCCCCN)c(=O)c3=O)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C48H64F2N12O7/c1-2-39(64)54-23-24-58-48(69)61-47(52)57-20-11-17-38(45(67)59-27-33-35(49)25-32(63)26-36(33)50)60-46(68)42(30-13-6-5-7-14-30)62-28-31-15-10-16-37(34(31)29-62)53-21-12-22-56-41-40(43(65)44(41)66)55-19-9-4-3-8-18-51/h5-7,10,13-16,25-26,38,42,53,55-56,63H,2-4,8-9,11-12,17-24,27-29,51H2,1H3,(H,54,64)(H,59,67)(H,60,68)(H4,52,57,58,61,69)/t38-,42+/m1/s1
InChIKeyPYLWISGXWHIORQ-GTZDIBSYSA-N
XLogP2.89
TPSA286.53 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.11
LogP ≤ 52.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (CID 176814282) is (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNc3c(NCCCCCCN)c(=O)c3=O)c2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The InChIKey is PYLWISGXWHIORQ-GTZDIBSYSA-N. The full InChI is InChI=1S/C48H64F2N12O7/c1-2-39(64)54-23-24-58-48(69)61-47(52)57-20-11-17-38(45(67)59-27-33-35(49)25-32(63)26-36(33)50)60-46(68)42(30-13-6-5-7-14-30)62-28-31-15-10-16-37(34(31)29-62)53-21-12-22-56-41-40(43(65)44(41)66)55-19-9-4-3-8-18-51/h5-7,10,13-16,25-26,38,42,53,55-56,63H,2-4,8-9,11-12,17-24,27-29,51H2,1H3,(H,54,64)(H,59,67)(H,60,68)(H4,52,57,58,61,69)/t38-,42+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
(2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 959.11 g/mol, XLogP of 2.89, 28 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[4-[3-[[2-(6-aminohexylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).