5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

C36H48N6O4 — CID 162822325

IUPAC5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
SMILESCC(C=O)CCC(N)CCCC1c2cc3cc(CC=O)ccc3cc2CCC1CC(Nc1ccc[nH]1)C(=CC(=O)O)CN=C(N)N
InChIInChI=1S/C36H48N6O4/c1-23(22-44)7-12-30(37)4-2-5-31-27(11-10-26-17-25-9-8-24(13-15-43)16-28(25)18-32(26)31)19-33(42-34-6-3-14-40-34)29(20-35(45)46)21-41-36(38)39/h3,6,8-9,14-18,20,22-23,27,30-31,33,40,42H,2,4-5,7,10-13,19,21,37H2,1H3,(H,45,46)(H4,38,39,41)
InChIKeyVJGTZYPWBPOLQZ-UHFFFAOYSA-N
MW628.82 g/mol
LogP4.82
Rot. Bonds18

About 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (PubChem CID 162822325) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

Molecular Properties

Compound Name5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
PubChem CID162822325
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Name5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
SMILESCC(C=O)CCC(N)CCCC1c2cc3cc(CC=O)ccc3cc2CCC1CC(Nc1ccc[nH]1)C(=CC(=O)O)CN=C(N)N
InChIInChI=1S/C36H48N6O4/c1-23(22-44)7-12-30(37)4-2-5-31-27(11-10-26-17-25-9-8-24(13-15-43)16-28(25)18-32(26)31)19-33(42-34-6-3-14-40-34)29(20-35(45)46)21-41-36(38)39/h3,6,8-9,14-18,20,22-23,27,30-31,33,40,42H,2,4-5,7,10-13,19,21,37H2,1H3,(H,45,46)(H4,38,39,41)
InChIKeyVJGTZYPWBPOLQZ-UHFFFAOYSA-N
XLogP4.82
TPSA189.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 54.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The IUPAC name of 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (CID 162822325) is 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.
What is the SMILES notation for 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The canonical SMILES for 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is CC(C=O)CCC(N)CCCC1c2cc3cc(CC=O)ccc3cc2CCC1CC(Nc1ccc[nH]1)C(=CC(=O)O)CN=C(N)N.
What is the InChIKey of 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
The InChIKey is VJGTZYPWBPOLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O4/c1-23(22-44)7-12-30(37)4-2-5-31-27(11-10-26-17-25-9-8-24(13-15-43)16-28(25)18-32(26)31)19-33(42-34-6-3-14-40-34)29(20-35(45)46)21-41-36(38)39/h3,6,8-9,14-18,20,22-23,27,30-31,33,40,42H,2,4-5,7,10-13,19,21,37H2,1H3,(H,45,46)(H4,38,39,41).
What are the key properties of 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?
5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid has a molecular weight of 628.82 g/mol, XLogP of 4.82, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is sourced from PubChem (CID 162822325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).