2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C39H45Cl2N5O10 — CID 164704822

IUPAC2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCN(C(=O)OC(C)(C)C)C(=NCCCC(N)C(=O)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H45Cl2N5O10/c1-38(2,3)55-36(52)45(7)35(46(8)37(53)56-39(4,5)6)43-15-11-14-27(42)33(49)44-19-24-31(48)26(41)17-23-30(20-12-9-10-13-21(20)34(50)51)22-16-25(40)28(47)18-29(22)54-32(23)24/h9-10,12-13,16-18,27,48H,11,14-15,19,42H2,1-8H3,(H,44,49)(H,50,51)
InChIKeyIVXOHYXHRZZCKH-UHFFFAOYSA-N
MW814.72 g/mol
LogP7.09
Rot. Bonds9

About 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 164704822) has the molecular formula C39H45Cl2N5O10 and a molecular weight of 814.72 g/mol. Its IUPAC name is 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID164704822
Molecular FormulaC39H45Cl2N5O10
Molecular Weight814.72 g/mol
Exact Mass813.25
IUPAC Name2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCN(C(=O)OC(C)(C)C)C(=NCCCC(N)C(=O)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H45Cl2N5O10/c1-38(2,3)55-36(52)45(7)35(46(8)37(53)56-39(4,5)6)43-15-11-14-27(42)33(49)44-19-24-31(48)26(41)17-23-30(20-12-9-10-13-21(20)34(50)51)22-16-25(40)28(47)18-29(22)54-32(23)24/h9-10,12-13,16-18,27,48H,11,14-15,19,42H2,1-8H3,(H,44,49)(H,50,51)
InChIKeyIVXOHYXHRZZCKH-UHFFFAOYSA-N
XLogP7.09
TPSA214.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.72
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 164704822) is 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is CN(C(=O)OC(C)(C)C)C(=NCCCC(N)C(=O)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is IVXOHYXHRZZCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N5O10/c1-38(2,3)55-36(52)45(7)35(46(8)37(53)56-39(4,5)6)43-15-11-14-27(42)33(49)44-19-24-31(48)26(41)17-23-30(20-12-9-10-13-21(20)34(50)51)22-16-25(40)28(47)18-29(22)54-32(23)24/h9-10,12-13,16-18,27,48H,11,14-15,19,42H2,1-8H3,(H,44,49)(H,50,51).
What are the key properties of 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 814.72 g/mol, XLogP of 7.09, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 164704822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).