[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C43H56N5O6+ — CID 71214237

IUPAC[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@H](CC(C)C)C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C43H55N5O6/c1-9-46(10-2)29-19-21-33-37(25-29)54-38-26-30(47(11-3)12-4)20-22-34(38)39(33)31-16-13-14-17-32(31)43(52)53-28(7)41(50)48-23-15-18-35(48)42(51)45(8)36(40(44)49)24-27(5)6/h13-14,16-17,19-22,25-28,35-36H,9-12,15,18,23-24H2,1-8H3,(H-,44,49)/p+1/t28-,35-,36+/m0/s1
InChIKeyKTAOVMFNCGTQIF-SKCOFGHQSA-O
MW738.95 g/mol
LogP5.76
Rot. Bonds14

About [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 71214237) has the molecular formula C43H56N5O6+ and a molecular weight of 738.95 g/mol. Its IUPAC name is [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID71214237
Molecular FormulaC43H56N5O6+
Molecular Weight738.95 g/mol
Exact Mass738.42
IUPAC Name[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@H](CC(C)C)C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C43H55N5O6/c1-9-46(10-2)29-19-21-33-37(25-29)54-38-26-30(47(11-3)12-4)20-22-34(38)39(33)31-16-13-14-17-32(31)43(52)53-28(7)41(50)48-23-15-18-35(48)42(51)45(8)36(40(44)49)24-27(5)6/h13-14,16-17,19-22,25-28,35-36H,9-12,15,18,23-24H2,1-8H3,(H-,44,49)/p+1/t28-,35-,36+/m0/s1
InChIKeyKTAOVMFNCGTQIF-SKCOFGHQSA-O
XLogP5.76
TPSA129.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 71214237) is [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@H](CC(C)C)C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is KTAOVMFNCGTQIF-SKCOFGHQSA-O. The full InChI is InChI=1S/C43H55N5O6/c1-9-46(10-2)29-19-21-33-37(25-29)54-38-26-30(47(11-3)12-4)20-22-34(38)39(33)31-16-13-14-17-32(31)43(52)53-28(7)41(50)48-23-15-18-35(48)42(51)45(8)36(40(44)49)24-27(5)6/h13-14,16-17,19-22,25-28,35-36H,9-12,15,18,23-24H2,1-8H3,(H-,44,49)/p+1/t28-,35-,36+/m0/s1.
What are the key properties of [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 738.95 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 71214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).