(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C34H36Br2N4O8 — CID 146206638

IUPAC(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3Br)c2Br)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H36Br2N4O8/c1-47-33-19(15-37-17-21(41)13-29(43)44)9-11-27(39-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-12-10-20(34(40-28)48-2)16-38-18-22(42)14-30(45)46/h3-12,21-22,37-38,41-42H,13-18H2,1-2H3,(H,43,44)(H,45,46)/t21-,22-/m0/s1
InChIKeyKCHSURSMFRPRJC-VXKWHMMOSA-N
MW788.49 g/mol
LogP4.87
Rot. Bonds17

About (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 146206638) has the molecular formula C34H36Br2N4O8 and a molecular weight of 788.49 g/mol. Its IUPAC name is (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID146206638
Molecular FormulaC34H36Br2N4O8
Molecular Weight788.49 g/mol
Exact Mass786.09
IUPAC Name(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3Br)c2Br)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H36Br2N4O8/c1-47-33-19(15-37-17-21(41)13-29(43)44)9-11-27(39-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-12-10-20(34(40-28)48-2)16-38-18-22(42)14-30(45)46/h3-12,21-22,37-38,41-42H,13-18H2,1-2H3,(H,43,44)(H,45,46)/t21-,22-/m0/s1
InChIKeyKCHSURSMFRPRJC-VXKWHMMOSA-N
XLogP4.87
TPSA183.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.49
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 146206638) is (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3Br)c2Br)ccc1CNC[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is KCHSURSMFRPRJC-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H36Br2N4O8/c1-47-33-19(15-37-17-21(41)13-29(43)44)9-11-27(39-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-12-10-20(34(40-28)48-2)16-38-18-22(42)14-30(45)46/h3-12,21-22,37-38,41-42H,13-18H2,1-2H3,(H,43,44)(H,45,46)/t21-,22-/m0/s1.
What are the key properties of (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 788.49 g/mol, XLogP of 4.87, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-[2-bromo-3-[2-bromo-3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 146206638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).