(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C39H46FN9O3 — CID 66837381

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3COc3c-2ccc(-c2cnc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]2)c3F)[nH]1
InChIInChI=1S/C39H46FN9O3/c1-20(2)33(41)38(50)47-13-5-7-29(47)36-43-17-26(45-36)22-9-12-28-23(15-22)16-31-25-11-10-24(32(40)35(25)52-19-49(28)31)27-18-44-37(46-27)30-8-6-14-48(30)39(51)34(42)21(3)4/h9-12,15-18,20-21,29-30,33-34H,5-8,13-14,19,41-42H2,1-4H3,(H,43,45)(H,44,46)/t29-,30-,33-,34-/m0/s1
InChIKeyTWFWXTDLZVGIAM-ANFUHZJESA-N
MW707.86 g/mol
LogP5.87
Rot. Bonds8

About (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 66837381) has the molecular formula C39H46FN9O3 and a molecular weight of 707.86 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID66837381
Molecular FormulaC39H46FN9O3
Molecular Weight707.86 g/mol
Exact Mass707.37
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3COc3c-2ccc(-c2cnc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]2)c3F)[nH]1
InChIInChI=1S/C39H46FN9O3/c1-20(2)33(41)38(50)47-13-5-7-29(47)36-43-17-26(45-36)22-9-12-28-23(15-22)16-31-25-11-10-24(32(40)35(25)52-19-49(28)31)27-18-44-37(46-27)30-8-6-14-48(30)39(51)34(42)21(3)4/h9-12,15-18,20-21,29-30,33-34H,5-8,13-14,19,41-42H2,1-4H3,(H,43,45)(H,44,46)/t29-,30-,33-,34-/m0/s1
InChIKeyTWFWXTDLZVGIAM-ANFUHZJESA-N
XLogP5.87
TPSA164.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 66837381) is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3COc3c-2ccc(-c2cnc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]2)c3F)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is TWFWXTDLZVGIAM-ANFUHZJESA-N. The full InChI is InChI=1S/C39H46FN9O3/c1-20(2)33(41)38(50)47-13-5-7-29(47)36-43-17-26(45-36)22-9-12-28-23(15-22)16-31-25-11-10-24(32(40)35(25)52-19-49(28)31)27-18-44-37(46-27)30-8-6-14-48(30)39(51)34(42)21(3)4/h9-12,15-18,20-21,29-30,33-34H,5-8,13-14,19,41-42H2,1-4H3,(H,43,45)(H,44,46)/t29-,30-,33-,34-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 707.86 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66837381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).