(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C42H52FN9O3 — CID 66837380

IUPAC(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C1Oc2cc(-c3ncc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4ncc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc3n21
InChIInChI=1S/C42H52FN9O3/c1-21(2)35(44)40(53)50-15-7-9-31(50)28-19-46-38(48-28)24-12-14-30-27(17-24)34(43)37-26-13-11-25(18-33(26)55-42(23(5)6)52(30)37)39-47-20-29(49-39)32-10-8-16-51(32)41(54)36(45)22(3)4/h11-14,17-23,31-32,35-36,42H,7-10,15-16,44-45H2,1-6H3,(H,46,48)(H,47,49)/t31-,32-,35-,36-,42?/m0/s1
InChIKeyQTXLLUTWJJDLBT-BGFRWTAHSA-N
MW749.94 g/mol
LogP7.07
Rot. Bonds9

About (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 66837380) has the molecular formula C42H52FN9O3 and a molecular weight of 749.94 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID66837380
Molecular FormulaC42H52FN9O3
Molecular Weight749.94 g/mol
Exact Mass749.42
IUPAC Name(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C1Oc2cc(-c3ncc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4ncc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc3n21
InChIInChI=1S/C42H52FN9O3/c1-21(2)35(44)40(53)50-15-7-9-31(50)28-19-46-38(48-28)24-12-14-30-27(17-24)34(43)37-26-13-11-25(18-33(26)55-42(23(5)6)52(30)37)39-47-20-29(49-39)32-10-8-16-51(32)41(54)36(45)22(3)4/h11-14,17-23,31-32,35-36,42H,7-10,15-16,44-45H2,1-6H3,(H,46,48)(H,47,49)/t31-,32-,35-,36-,42?/m0/s1
InChIKeyQTXLLUTWJJDLBT-BGFRWTAHSA-N
XLogP7.07
TPSA164.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-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-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 66837380) is (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C1Oc2cc(-c3ncc([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4ncc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc3n21.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QTXLLUTWJJDLBT-BGFRWTAHSA-N. The full InChI is InChI=1S/C42H52FN9O3/c1-21(2)35(44)40(53)50-15-7-9-31(50)28-19-46-38(48-28)24-12-14-30-27(17-24)34(43)37-26-13-11-25(18-33(26)55-42(23(5)6)52(30)37)39-47-20-29(49-39)32-10-8-16-51(32)41(54)36(45)22(3)4/h11-14,17-23,31-32,35-36,42H,7-10,15-16,44-45H2,1-6H3,(H,46,48)(H,47,49)/t31-,32-,35-,36-,42?/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 749.94 g/mol, XLogP of 7.07, 9 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-[2-[3-[5-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-12-fluoro-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66837380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).