(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid

C33H45BrN6O6 — CID 59369392

IUPAC(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc2ncnc(Nc3cc(Br)ccc3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2cc1OCCCNCCCN1CCOCC1
InChIInChI=1S/C33H45BrN6O6/c1-22(2)16-28(33(42)43)38-31(41)17-23-6-7-24(34)18-26(23)39-32-25-19-30(29(44-3)20-27(25)36-21-37-32)46-13-5-9-35-8-4-10-40-11-14-45-15-12-40/h6-7,18-22,28,35H,4-5,8-17H2,1-3H3,(H,38,41)(H,42,43)(H,36,37,39)/t28-/m0/s1
InChIKeyOLECTYIWNGJRJA-NDEPHWFRSA-N
MW701.66 g/mol
LogP4.38
Rot. Bonds18

About (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 59369392) has the molecular formula C33H45BrN6O6 and a molecular weight of 701.66 g/mol. Its IUPAC name is (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID59369392
Molecular FormulaC33H45BrN6O6
Molecular Weight701.66 g/mol
Exact Mass700.26
IUPAC Name(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc2ncnc(Nc3cc(Br)ccc3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2cc1OCCCNCCCN1CCOCC1
InChIInChI=1S/C33H45BrN6O6/c1-22(2)16-28(33(42)43)38-31(41)17-23-6-7-24(34)18-26(23)39-32-25-19-30(29(44-3)20-27(25)36-21-37-32)46-13-5-9-35-8-4-10-40-11-14-45-15-12-40/h6-7,18-22,28,35H,4-5,8-17H2,1-3H3,(H,38,41)(H,42,43)(H,36,37,39)/t28-/m0/s1
InChIKeyOLECTYIWNGJRJA-NDEPHWFRSA-N
XLogP4.38
TPSA147.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.66
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid (CID 59369392) is (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid is COc1cc2ncnc(Nc3cc(Br)ccc3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2cc1OCCCNCCCN1CCOCC1.
What is the InChIKey of (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is OLECTYIWNGJRJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45BrN6O6/c1-22(2)16-28(33(42)43)38-31(41)17-23-6-7-24(34)18-26(23)39-32-25-19-30(29(44-3)20-27(25)36-21-37-32)46-13-5-9-35-8-4-10-40-11-14-45-15-12-40/h6-7,18-22,28,35H,4-5,8-17H2,1-3H3,(H,38,41)(H,42,43)(H,36,37,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 701.66 g/mol, XLogP of 4.38, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-bromo-2-[[7-methoxy-6-[3-(3-morpholin-4-ylpropylamino)propoxy]quinazolin-4-yl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59369392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).