(E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C31H45N5O3 — CID 162875735

About (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162875735) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

• Compound Name: (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• PubChem CID: 162875735
• Molecular Formula: C31H45N5O3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.35
• IUPAC Name: (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• SMILES: CCCCCCCC[C@H](/C=C/c1cccc(CC=O)c1)CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N
• InChI: InChI=1S/C31H45N5O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(21-25)18-20-37)16-17-28(36-29-13-9-19-34-29)27(22-30(38)39)23-35-31(32)33/h8-9,11-15,19-22,24,28,34,36H,2-7,10,16-18,23H2,1H3,(H,38,39)(H4,32,33,35)/b15-14+,27-22+/t24-,28-/m1/s1
• InChIKey: QFBIYRSUNNNFCP-HUDGTZRMSA-N
• XLogP: 5.68
• TPSA: 146.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The IUPAC name of (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162875735) is (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

What is the SMILES notation for (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The canonical SMILES for (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCC[C@H](/C=C/c1cccc(CC=O)c1)CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N.

What is the InChIKey of (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The InChIKey is QFBIYRSUNNNFCP-HUDGTZRMSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(21-25)18-20-37)16-17-28(36-29-13-9-19-34-29)27(22-30(38)39)23-35-31(32)33/h8-9,11-15,19-22,24,28,34,36H,2-7,10,16-18,23H2,1H3,(H,38,39)(H4,32,33,35)/b15-14+,27-22+/t24-,28-/m1/s1.

What are the key properties of (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

(E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 535.73 g/mol, XLogP of 5.68, 20 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162875735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).