[(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C37H51N6O4- — CID 162950664

About [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162950664) has the molecular formula C37H51N6O4- and a molecular weight of 643.85 g/mol. Its IUPAC name is [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162950664
• Molecular Formula: C37H51N6O4-
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.40
• IUPAC Name: [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• SMILES: NC(N)=NC/C(=C\C(=O)O)[C@@H](C[C@@H]1CCc2cc3ccc(CC=O)cc3cc2[C@@H]1CCC[C@H](N)CCCCCCO)[N-]c1ccc[nH]1
• InChI: InChI=1S/C37H51N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-12,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,13-15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1/b30-23+/t28-,31+,32+,34+/m0/s1
• InChIKey: GOFFZKGOQBMGIL-VVJCGLMOSA-N
• XLogP: 5.74
• TPSA: 194.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162950664) is [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is NC(N)=NC/C(=C\C(=O)O)[C@@H](C[C@@H]1CCc2cc3ccc(CC=O)cc3cc2[C@@H]1CCC[C@H](N)CCCCCCO)[N-]c1ccc[nH]1.

What is the InChIKey of [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is GOFFZKGOQBMGIL-VVJCGLMOSA-N. The full InChI is InChI=1S/C37H51N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-12,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,13-15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1/b30-23+/t28-,31+,32+,34+/m0/s1.

What are the key properties of [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

[(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 643.85 g/mol, XLogP of 5.74, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162950664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).