(E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol

C25H34BrClIN3O5 — CID 145119771

About (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol

(E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol (PubChem CID 145119771) has the molecular formula C25H34BrClIN3O5 and a molecular weight of 698.82 g/mol. Its IUPAC name is (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol
• PubChem CID: 145119771
• Molecular Formula: C25H34BrClIN3O5
• Molecular Weight: 698.82 g/mol
• Exact Mass: 697.04
• IUPAC Name: (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol
• SMILES: CN/C(I)=C(/CO)N(N)C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)c(Br)c2)cc1
• InChI: InChI=1S/C25H34BrClIN3O5/c1-25(2,17-6-9-23(21(26)10-17)36-14-18(33)11-27)16-4-7-20(8-5-16)35-15-19(34)12-31(29)22(13-32)24(28)30-3/h4-10,18-19,30,32-34H,11-15,29H2,1-3H3/b24-22-/t18-,19+/m1/s1
• InChIKey: VABRBZUKCXDKEE-VTHCQSLJSA-N
• XLogP: 3.48
• TPSA: 120.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol?

The IUPAC name of (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol (CID 145119771) is (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol.

What is the SMILES notation for (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol?

The canonical SMILES for (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol is CN/C(I)=C(/CO)N(N)C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)c(Br)c2)cc1.

What is the InChIKey of (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol?

The InChIKey is VABRBZUKCXDKEE-VTHCQSLJSA-N. The full InChI is InChI=1S/C25H34BrClIN3O5/c1-25(2,17-6-9-23(21(26)10-17)36-14-18(33)11-27)16-4-7-20(8-5-16)35-15-19(34)12-31(29)22(13-32)24(28)30-3/h4-10,18-19,30,32-34H,11-15,29H2,1-3H3/b24-22-/t18-,19+/m1/s1.

What are the key properties of (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol?

(E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol has a molecular weight of 698.82 g/mol, XLogP of 3.48, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[amino-[(2S)-3-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]-3-iodo-3-(methylamino)prop-2-en-1-ol is sourced from PubChem (CID 145119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).