[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide

C38H49N6O4- — CID 162794444

About [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide

[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794444) has the molecular formula C38H49N6O4- and a molecular weight of 653.85 g/mol. Its IUPAC name is [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162794444
• Molecular Formula: C38H49N6O4-
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.38
• IUPAC Name: [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
• SMILES: C[C@H](C=O)CC[C@H](N)CCC[C@H]1c2cc3cc(CC=O)ccc3cc2[C@@H]2CC[C@@H]([C@@H]([N-]c3ccc[nH]3)/C(=C/C(=O)O)CN=C(N)N)[C@H]1C2
• InChI: InChI=1S/C38H49N6O4/c1-23(22-46)7-11-29(39)4-2-5-30-33-18-26(32-17-25-9-8-24(13-15-45)16-27(25)19-34(30)32)10-12-31(33)37(44-35-6-3-14-42-35)28(20-36(47)48)21-43-38(40)41/h3,6,8-9,14-17,19-20,22-23,26,29-31,33,37,42H,2,4-5,7,10-13,18,21,39H2,1H3,(H,47,48)(H4,40,41,43)/q-1/b28-20+/t23-,26+,29+,30+,31+,33-,37-/m0/s1
• InChIKey: AVJJZWHEBWATPM-DDOJHXNESA-N
• XLogP: 5.98
• TPSA: 191.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide (CID 162794444) is [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide is C[C@H](C=O)CC[C@H](N)CCC[C@H]1c2cc3cc(CC=O)ccc3cc2[C@@H]2CC[C@@H]([C@@H]([N-]c3ccc[nH]3)/C(=C/C(=O)O)CN=C(N)N)[C@H]1C2.

What is the InChIKey of [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is AVJJZWHEBWATPM-DDOJHXNESA-N. The full InChI is InChI=1S/C38H49N6O4/c1-23(22-46)7-11-29(39)4-2-5-30-33-18-26(32-17-25-9-8-24(13-15-45)16-27(25)19-34(30)32)10-12-31(33)37(44-35-6-3-14-42-35)28(20-36(47)48)21-43-38(40)41/h3,6,8-9,14-17,19-20,22-23,26,29-31,33,37,42H,2,4-5,7,10-13,18,21,39H2,1H3,(H,47,48)(H4,40,41,43)/q-1/b28-20+/t23-,26+,29+,30+,31+,33-,37-/m0/s1.

What are the key properties of [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide?

[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 653.85 g/mol, XLogP of 5.98, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).