(3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride

C25H28FN7O5 — CID 139686366

About (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride

(3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride (PubChem CID 139686366) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride
• PubChem CID: 139686366
• Molecular Formula: C25H28FN7O5
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride
• SMILES: F.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)C=Cc1ccc(N=C(N)N)cc1
• InChI: InChI=1S/C25H27N7O5.FH/c26-23(36)19(11-15-13-29-18-4-2-1-3-17(15)18)32-24(37)20(12-22(34)35)31-21(33)10-7-14-5-8-16(9-6-14)30-25(27)28;/h1-10,13,19-20,29H,11-12H2,(H2,26,36)(H,31,33)(H,32,37)(H,34,35)(H4,27,28,30);1H/t19-,20-;/m0./s1
• InChIKey: JCQQDFSRTQQJER-FKLPMGAJSA-N
• XLogP: 0.41
• TPSA: 218.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride?

The IUPAC name of (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride (CID 139686366) is (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride is F.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)C=Cc1ccc(N=C(N)N)cc1.

What is the InChIKey of (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride?

The InChIKey is JCQQDFSRTQQJER-FKLPMGAJSA-N. The full InChI is InChI=1S/C25H27N7O5.FH/c26-23(36)19(11-15-13-29-18-4-2-1-3-17(15)18)32-24(37)20(12-22(34)35)31-21(33)10-7-14-5-8-16(9-6-14)30-25(27)28;/h1-10,13,19-20,29H,11-12H2,(H2,26,36)(H,31,33)(H,32,37)(H,34,35)(H4,27,28,30);1H/t19-,20-;/m0./s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride?

(3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride has a molecular weight of 525.54 g/mol, XLogP of 0.41, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[3-[4-(diaminomethylideneamino)phenyl]prop-2-enoylamino]-4-oxobutanoic acid;hydrofluoride is sourced from PubChem (CID 139686366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).